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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:36 UTC

HMDB ID

HMDB0014401

Secondary Accession Numbers

HMDB14401

Metabolite Identification

Common Name

Lymecycline

Description

Lymecycline is only found in individuals that have used or taken this drug. It is a tetracycline with a 7-chloro substitution.Lymecycline inhibits cell growth by inhibiting translation. It binds to the 30S ribosomal subunit and prevents the amino-acyl tRNA from binding to the A site of the ribosome. The binding is reversible in nature. Lymecycline is lipophilic and can easily pass through the cell membrane or passively diffuses through porin channels in the bacterial membrane. Cells become resistant to lymecycline by at least two mechanisms: efflux and ribosomal protection. In efflux, a resistance gene encodes a membrane protein that actively pumps lymecycline out of the cell. This is the mechanism of action of the tetracycline resistance gene on the artificial plasmid pBR322. In ribosomal protection, a resistance gene encodes a protein which binds to the ribosome and prevents lymecycline from acting on the ribosome.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

 
  Mrv0541 02231214332D          
 
 45 48  0  0  1  0            999 V2000
    7.3427  -14.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3427  -15.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0571  -15.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7717  -15.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7717  -14.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0571  -13.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4861  -15.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2006  -15.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2006  -14.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4861  -13.8603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9151  -15.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6296  -15.0978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6296  -14.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9151  -13.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3440  -15.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0586  -15.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0586  -14.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3440  -13.8603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0571  -16.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4861  -16.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151  -16.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3440  -16.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7864  -13.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7864  -15.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4979  -15.1076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7862  -16.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1939  -15.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8979  -15.1033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5978  -15.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2998  -15.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0006  -15.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7022  -15.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032  -15.5067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1047  -15.1018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032  -16.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6773  -16.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1062  -16.7412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4861  -13.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7728  -13.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1952  -13.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6296  -13.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3440  -13.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6220  -12.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0510  -12.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6296  -15.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
  3 19  1  0  0  0  0
  7 20  2  0  0  0  0
 11 21  1  0  0  0  0
 15 22  2  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  6  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 10 38  1  6  0  0  0
 10 39  1  1  0  0  0
  9 40  1  6  0  0  0
 13 41  1  6  0  0  0
 18 42  1  6  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 12 45  1  6  0  0  0
M  END

HMDB0014401
     RDKit          3D
Lymecycline
 81 84  0  0  0  0  0  0  0  0999 V2000
   -2.4196   -4.0300   -1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9196   -2.7051   -1.7269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -2.1367   -3.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947   -1.8136   -0.6819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0288   -1.6971   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111   -1.5807   -2.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337   -1.6986    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -1.5872    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702   -1.6079    1.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -1.4563   -0.9344 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752   -1.3519   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174   -0.1846   -0.0552 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681   -0.1323   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748    1.0226    0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2857    1.0348    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.1564   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3866    1.1698   -0.5411 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8696   -0.0625    0.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806    2.3632    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5407    3.4994   -0.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244    2.2714    1.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830   -1.8276    1.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187   -2.3460    2.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   -1.3360    1.7201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8134   -1.5596    2.9572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.1069    1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    0.8984    1.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699    0.6357    1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941    2.0728    0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    2.7710    0.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6733    2.6043    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7162    3.9562   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223    4.8551   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8779    4.4638   -0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9323    3.6360   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8593    2.3038   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.7603   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7233    0.3409    0.1057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1002   -0.0409    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5901   -0.3652   -1.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6797   -0.1836    1.0443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4855   -1.6456    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628   -2.0979    0.6477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7593   -4.2011   -2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785   -4.8205   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189   -4.1555   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -2.4972   -3.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108   -2.5133   -3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401   -1.0444   -3.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7944   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6091   -0.7127   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631   -1.4282   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013   -2.2911   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -1.3341   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856    0.6781   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5988   -0.0022   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141   -1.0873    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397    1.0970    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    1.9708    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908    0.0191    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6933    1.7561    1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    0.2435   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5478    2.0926   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7162    1.1433   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   -0.0558   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5513   -0.8311   -0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3165    1.9497    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -2.4970    3.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018    1.4960    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599    4.7320    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9329    5.5148   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8186    4.0760   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7250    1.6976   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9982   -1.0060    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4793    0.7589    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7633   -0.1758   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0753    0.1870   -1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1352   -0.0560    2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780   -2.2361    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259   -1.9785   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907   -3.1702    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
  7 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  6
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43  4  1  0
 43 24  1  0
 41 28  1  0
 37 31  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  6
  6 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  6
 18 65  1  0
 18 66  1  0
 21 67  1  0
 25 68  1  0
 27 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
 36 73  1  0
 39 74  1  0
 39 75  1  0
 39 76  1  0
 40 77  1  0
 41 78  1  1
 42 79  1  0
 42 80  1  0
 43 81  1  1
M  END

 
  Mrv0541 02231214332D          
 
 45 48  0  0  1  0            999 V2000
    7.3427  -14.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3427  -15.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0571  -15.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7717  -15.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7717  -14.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0571  -13.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4861  -15.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2006  -15.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2006  -14.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4861  -13.8603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9151  -15.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6296  -15.0978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6296  -14.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9151  -13.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3440  -15.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0586  -15.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0586  -14.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3440  -13.8603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0571  -16.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4861  -16.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151  -16.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3440  -16.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7864  -13.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7864  -15.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4979  -15.1076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7862  -16.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1939  -15.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8979  -15.1033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5978  -15.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2998  -15.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0006  -15.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7022  -15.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032  -15.5067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1047  -15.1018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032  -16.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6773  -16.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1062  -16.7412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4861  -13.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7728  -13.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1952  -13.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6296  -13.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3440  -13.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6220  -12.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0510  -12.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6296  -15.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
  3 19  1  0  0  0  0
  7 20  2  0  0  0  0
 11 21  1  0  0  0  0
 15 22  2  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  6  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 10 38  1  6  0  0  0
 10 39  1  1  0  0  0
  9 40  1  6  0  0  0
 13 41  1  6  0  0  0
 18 42  1  6  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 12 45  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0014401

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCNCCCC[C@H](N)C(O)=O)=C(O)[C@H]2N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1

> <INCHI_KEY>
AHEVKYYGXVEWNO-UEPZRUIBSA-N

> <FORMULA>
C29H38N4O10

> <MOLECULAR_WEIGHT>
602.6328

> <EXACT_MASS>
602.258793456

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
62.87541329559511

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-[({[(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracen-2-yl]formamido}methyl)amino]-2-aminohexanoic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-8.298649102806456

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.5830571712574284

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4019689064642926

> <JCHEM_PKA_STRONGEST_BASIC>
9.498336165371285

> <JCHEM_POLAR_SURFACE_AREA>
242.98

> <JCHEM_REFRACTIVITY>
154.50959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lymecycline

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014401
     RDKit          3D
Lymecycline
 81 84  0  0  0  0  0  0  0  0999 V2000
   -2.4196   -4.0300   -1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9196   -2.7051   -1.7269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -2.1367   -3.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947   -1.8136   -0.6819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0288   -1.6971   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111   -1.5807   -2.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337   -1.6986    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -1.5872    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702   -1.6079    1.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -1.4563   -0.9344 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752   -1.3519   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174   -0.1846   -0.0552 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681   -0.1323   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748    1.0226    0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2857    1.0348    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.1564   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3866    1.1698   -0.5411 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8696   -0.0625    0.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806    2.3632    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5407    3.4994   -0.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244    2.2714    1.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830   -1.8276    1.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187   -2.3460    2.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   -1.3360    1.7201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8134   -1.5596    2.9572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.1069    1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    0.8984    1.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699    0.6357    1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941    2.0728    0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    2.7710    0.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6733    2.6043    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7162    3.9562   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223    4.8551   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8779    4.4638   -0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9323    3.6360   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8593    2.3038   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.7603   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7233    0.3409    0.1057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1002   -0.0409    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5901   -0.3652   -1.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6797   -0.1836    1.0443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4855   -1.6456    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628   -2.0979    0.6477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7593   -4.2011   -2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785   -4.8205   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189   -4.1555   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -2.4972   -3.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108   -2.5133   -3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401   -1.0444   -3.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7944   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6091   -0.7127   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631   -1.4282   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013   -2.2911   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -1.3341   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856    0.6781   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5988   -0.0022   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141   -1.0873    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397    1.0970    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    1.9708    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908    0.0191    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6933    1.7561    1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    0.2435   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5478    2.0926   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7162    1.1433   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   -0.0558   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5513   -0.8311   -0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3165    1.9497    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -2.4970    3.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018    1.4960    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599    4.7320    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9329    5.5148   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8186    4.0760   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7250    1.6976   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9982   -1.0060    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4793    0.7589    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7633   -0.1758   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0753    0.1870   -1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1352   -0.0560    2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780   -2.2361    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259   -1.9785   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907   -3.1702    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
  7 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  6
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43  4  1  0
 43 24  1  0
 41 28  1  0
 37 31  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  6
  6 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  6
 18 65  1  0
 18 66  1  0
 21 67  1  0
 25 68  1  0
 27 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
 36 73  1  0
 39 74  1  0
 39 75  1  0
 39 76  1  0
 40 77  1  0
 41 78  1  1
 42 79  1  0
 42 80  1  0
 43 81  1  1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      13.706 -26.643   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.706 -28.183   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.040 -28.953   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.374 -28.183   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.374 -26.643   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.040 -25.873   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.707 -28.953   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.041 -28.183   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.041 -26.643   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.707 -25.873   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.375 -28.953   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.709 -28.183   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.709 -26.643   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.375 -25.873   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.042 -28.953   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.376 -28.183   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.376 -26.643   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.042 -25.873   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.040 -30.492   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      17.707 -30.493   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      20.375 -30.492   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      23.042 -30.493   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      25.735 -25.858   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      25.735 -28.967   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      27.063 -28.201   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      25.734 -30.493   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      28.362 -28.951   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      29.676 -28.193   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      30.983 -28.947   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.293 -28.191   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.601 -28.946   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      34.911 -28.190   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.219 -28.946   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      37.529 -28.190   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      36.219 -30.492   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      34.864 -31.275   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      37.532 -31.250   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      17.707 -24.333   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      16.376 -25.104   0.000  0.00  0.00           O+0
HETATM   40  H   UNK     0      19.031 -25.104   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      21.709 -25.103   0.000  0.00  0.00           H+0
HETATM   42  N   UNK     0      23.042 -24.333   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      21.694 -23.554   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.362 -23.571   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      21.709 -29.723   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1                                                       
CONECT    7    4    8   20                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10   14   40                                             
CONECT   10    9    5   38   39                                             
CONECT   11    8   12   21                                                  
CONECT   12   11   13   15   45                                             
CONECT   13   12   14   18   41                                             
CONECT   14   13    9                                                       
CONECT   15   12   16   22                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   13   42                                                  
CONECT   19    3                                                            
CONECT   20    7                                                            
CONECT   21   11                                                            
CONECT   22   15                                                            
CONECT   23   17                                                            
CONECT   24   16   25   26                                                  
CONECT   25   24   27                                                       
CONECT   26   24                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40    9                                                            
CONECT   41   13                                                            
CONECT   42   18   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   12                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0014401
HETATM    1  C1  UNL     1      -2.420  -4.030  -1.636  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.920  -2.705  -1.727  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.980  -2.137  -3.032  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.495  -1.814  -0.682  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.029  -1.697  -0.778  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.511  -1.581  -2.075  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.234  -1.699   0.253  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.221  -1.587   0.220  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.870  -1.608   1.321  1.00  0.00           O  
HETATM   10  N2  UNL     1       1.995  -1.456  -0.934  1.00  0.00           N  
HETATM   11  C7  UNL     1       3.475  -1.352  -0.850  1.00  0.00           C  
HETATM   12  N3  UNL     1       3.817  -0.185  -0.055  1.00  0.00           N  
HETATM   13  C8  UNL     1       5.268  -0.132  -0.011  1.00  0.00           C  
HETATM   14  C9  UNL     1       5.775   1.023   0.789  1.00  0.00           C  
HETATM   15  C10 UNL     1       7.286   1.035   0.808  1.00  0.00           C  
HETATM   16  C11 UNL     1       7.861   1.156  -0.574  1.00  0.00           C  
HETATM   17  C12 UNL     1       9.387   1.170  -0.541  1.00  0.00           C  
HETATM   18  N4  UNL     1       9.870  -0.063   0.050  1.00  0.00           N  
HETATM   19  C13 UNL     1       9.881   2.363   0.141  1.00  0.00           C  
HETATM   20  O3  UNL     1       9.541   3.499  -0.260  1.00  0.00           O  
HETATM   21  O4  UNL     1      10.724   2.271   1.232  1.00  0.00           O  
HETATM   22  C14 UNL     1      -0.883  -1.828   1.589  1.00  0.00           C  
HETATM   23  O5  UNL     1      -0.219  -2.346   2.523  1.00  0.00           O  
HETATM   24  C15 UNL     1      -2.263  -1.336   1.720  1.00  0.00           C  
HETATM   25  O6  UNL     1      -2.813  -1.560   2.957  1.00  0.00           O  
HETATM   26  C16 UNL     1      -2.310   0.107   1.376  1.00  0.00           C  
HETATM   27  O7  UNL     1      -1.164   0.898   1.391  1.00  0.00           O  
HETATM   28  C17 UNL     1      -3.470   0.636   1.051  1.00  0.00           C  
HETATM   29  C18 UNL     1      -3.494   2.073   0.712  1.00  0.00           C  
HETATM   30  O8  UNL     1      -2.507   2.771   0.981  1.00  0.00           O  
HETATM   31  C19 UNL     1      -4.673   2.604   0.079  1.00  0.00           C  
HETATM   32  C20 UNL     1      -4.716   3.956  -0.230  1.00  0.00           C  
HETATM   33  O9  UNL     1      -3.722   4.855  -0.002  1.00  0.00           O  
HETATM   34  C21 UNL     1      -5.878   4.464  -0.833  1.00  0.00           C  
HETATM   35  C22 UNL     1      -6.932   3.636  -1.103  1.00  0.00           C  
HETATM   36  C23 UNL     1      -6.859   2.304  -0.784  1.00  0.00           C  
HETATM   37  C24 UNL     1      -5.716   1.760  -0.182  1.00  0.00           C  
HETATM   38  C25 UNL     1      -5.723   0.341   0.106  1.00  0.00           C  
HETATM   39  C26 UNL     1      -7.100  -0.041   0.640  1.00  0.00           C  
HETATM   40  O10 UNL     1      -5.590  -0.365  -1.115  1.00  0.00           O  
HETATM   41  C27 UNL     1      -4.680  -0.184   1.044  1.00  0.00           C  
HETATM   42  C28 UNL     1      -4.486  -1.646   0.808  1.00  0.00           C  
HETATM   43  C29 UNL     1      -3.063  -2.098   0.648  1.00  0.00           C  
HETATM   44  H1  UNL     1      -1.759  -4.201  -2.536  1.00  0.00           H  
HETATM   45  H2  UNL     1      -3.179  -4.821  -1.673  1.00  0.00           H  
HETATM   46  H3  UNL     1      -1.719  -4.156  -0.766  1.00  0.00           H  
HETATM   47  H4  UNL     1      -3.889  -2.497  -3.566  1.00  0.00           H  
HETATM   48  H5  UNL     1      -2.111  -2.513  -3.620  1.00  0.00           H  
HETATM   49  H6  UNL     1      -2.940  -1.044  -3.044  1.00  0.00           H  
HETATM   50  H7  UNL     1      -2.887  -0.794  -0.992  1.00  0.00           H  
HETATM   51  H8  UNL     1      -0.609  -0.713  -2.590  1.00  0.00           H  
HETATM   52  H9  UNL     1       1.563  -1.428  -1.876  1.00  0.00           H  
HETATM   53  H10 UNL     1       3.801  -2.291  -0.362  1.00  0.00           H  
HETATM   54  H11 UNL     1       3.909  -1.334  -1.861  1.00  0.00           H  
HETATM   55  H12 UNL     1       3.386   0.678  -0.441  1.00  0.00           H  
HETATM   56  H13 UNL     1       5.599  -0.002  -1.075  1.00  0.00           H  
HETATM   57  H14 UNL     1       5.614  -1.087   0.430  1.00  0.00           H  
HETATM   58  H15 UNL     1       5.340   1.097   1.792  1.00  0.00           H  
HETATM   59  H16 UNL     1       5.459   1.971   0.261  1.00  0.00           H  
HETATM   60  H17 UNL     1       7.591   0.019   1.189  1.00  0.00           H  
HETATM   61  H18 UNL     1       7.693   1.756   1.518  1.00  0.00           H  
HETATM   62  H19 UNL     1       7.608   0.244  -1.174  1.00  0.00           H  
HETATM   63  H20 UNL     1       7.548   2.093  -1.069  1.00  0.00           H  
HETATM   64  H21 UNL     1       9.716   1.143  -1.614  1.00  0.00           H  
HETATM   65  H22 UNL     1      10.908  -0.056  -0.028  1.00  0.00           H  
HETATM   66  H23 UNL     1       9.551  -0.831  -0.602  1.00  0.00           H  
HETATM   67  H24 UNL     1      10.317   1.950   2.113  1.00  0.00           H  
HETATM   68  H25 UNL     1      -2.944  -2.497   3.171  1.00  0.00           H  
HETATM   69  H26 UNL     1      -0.902   1.496   2.154  1.00  0.00           H  
HETATM   70  H27 UNL     1      -2.860   4.732   0.390  1.00  0.00           H  
HETATM   71  H28 UNL     1      -5.933   5.515  -1.083  1.00  0.00           H  
HETATM   72  H29 UNL     1      -7.819   4.076  -1.574  1.00  0.00           H  
HETATM   73  H30 UNL     1      -7.725   1.698  -1.022  1.00  0.00           H  
HETATM   74  H31 UNL     1      -6.998  -1.006   1.155  1.00  0.00           H  
HETATM   75  H32 UNL     1      -7.479   0.759   1.313  1.00  0.00           H  
HETATM   76  H33 UNL     1      -7.763  -0.176  -0.228  1.00  0.00           H  
HETATM   77  H34 UNL     1      -5.075   0.187  -1.749  1.00  0.00           H  
HETATM   78  H35 UNL     1      -5.135  -0.056   2.082  1.00  0.00           H  
HETATM   79  H36 UNL     1      -4.978  -2.236   1.635  1.00  0.00           H  
HETATM   80  H37 UNL     1      -5.026  -1.979  -0.111  1.00  0.00           H  
HETATM   81  H38 UNL     1      -2.991  -3.170   0.959  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3    4
CONECT    3   47   48   49
CONECT    4    5   43   50
CONECT    5    6    7    7
CONECT    6   51
CONECT    7    8   22
CONECT    8    9    9   10
CONECT   10   11   52
CONECT   11   12   53   54
CONECT   12   13   55
CONECT   13   14   56   57
CONECT   14   15   58   59
CONECT   15   16   60   61
CONECT   16   17   62   63
CONECT   17   18   19   64
CONECT   18   65   66
CONECT   19   20   20   21
CONECT   21   67
CONECT   22   23   23   24
CONECT   24   25   26   43
CONECT   25   68
CONECT   26   27   28   28
CONECT   27   69
CONECT   28   29   41
CONECT   29   30   30   31
CONECT   31   32   32   37
CONECT   32   33   34
CONECT   33   70
CONECT   34   35   35   71
CONECT   35   36   72
CONECT   36   37   37   73
CONECT   37   38
CONECT   38   39   40   41
CONECT   39   74   75   76
CONECT   40   77
CONECT   41   42   78
CONECT   42   43   79   80
CONECT   43   81
END

HMDB0014401
     RDKit          3D
Lymecycline
 81 84  0  0  0  0  0  0  0  0999 V2000
   -2.4196   -4.0300   -1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9196   -2.7051   -1.7269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -2.1367   -3.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947   -1.8136   -0.6819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0288   -1.6971   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111   -1.5807   -2.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337   -1.6986    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -1.5872    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702   -1.6079    1.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -1.4563   -0.9344 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752   -1.3519   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174   -0.1846   -0.0552 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681   -0.1323   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748    1.0226    0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2857    1.0348    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    1.1564   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3866    1.1698   -0.5411 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8696   -0.0625    0.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806    2.3632    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5407    3.4994   -0.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244    2.2714    1.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830   -1.8276    1.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187   -2.3460    2.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   -1.3360    1.7201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8134   -1.5596    2.9572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.1069    1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    0.8984    1.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699    0.6357    1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941    2.0728    0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    2.7710    0.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6733    2.6043    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7162    3.9562   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223    4.8551   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8779    4.4638   -0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9323    3.6360   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8593    2.3038   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.7603   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7233    0.3409    0.1057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1002   -0.0409    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5901   -0.3652   -1.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6797   -0.1836    1.0443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4855   -1.6456    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628   -2.0979    0.6477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7593   -4.2011   -2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785   -4.8205   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189   -4.1555   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -2.4972   -3.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108   -2.5133   -3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401   -1.0444   -3.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7944   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6091   -0.7127   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631   -1.4282   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013   -2.2911   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -1.3341   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856    0.6781   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5988   -0.0022   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141   -1.0873    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397    1.0970    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    1.9708    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908    0.0191    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6933    1.7561    1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    0.2435   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5478    2.0926   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7162    1.1433   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   -0.0558   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5513   -0.8311   -0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3165    1.9497    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -2.4970    3.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018    1.4960    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599    4.7320    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9329    5.5148   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8186    4.0760   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7250    1.6976   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9982   -1.0060    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4793    0.7589    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7633   -0.1758   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0753    0.1870   -1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1352   -0.0560    2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780   -2.2361    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259   -1.9785   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907   -3.1702    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
  7 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  6
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43  4  1  0
 43 24  1  0
 41 28  1  0
 37 31  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  6
  6 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  6
 18 65  1  0
 18 66  1  0
 21 67  1  0
 25 68  1  0
 27 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
 36 73  1  0
 39 74  1  0
 39 75  1  0
 39 76  1  0
 40 77  1  0
 41 78  1  1
 42 79  1  0
 42 80  1  0
 43 81  1  1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(+)-N-(5-Amino-5-carboxypentylaminomethyl)-4-dimethylamino-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxonaphthacene-2-carboxamide	ChEBI
Limeciclina	ChEBI
Lymecyclinum	ChEBI
N-Lysinomethyltetracycline	ChEBI
N(2)-(((+)-5-Amino-5-carboxypentylamino)methyl)tetracycline	ChEBI
N6-((4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamido)methyl)lysine	ChEBI
Tetracycline-L-methylene lysine	ChEBI
Tetracycline-L-methylenelysine	ChEBI
7-Chlorotetracycline	HMDB
Chlorotetracycline	HMDB
Chlortetracyclin	HMDB
Chlortetracycline	HMDB
Chlortetracyclinium chloride	HMDB
CLTC	HMDB

Chemical Formula

C₂₉H₃₈N₄O₁₀

Average Molecular Weight

602.6328

Monoisotopic Molecular Weight

602.258793456

IUPAC Name

(2S)-6-[({[(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracen-2-yl]formamido}methyl)amino]-2-aminohexanoic acid

Traditional Name

lymecycline

CAS Registry Number

992-21-2

SMILES

[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCNCCCC[C@H](N)C(O)=O)=C(O)[C@H]2N(C)C

InChI Identifier

InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1

InChI Key

AHEVKYYGXVEWNO-UEPZRUIBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tetracyclines

Sub Class

Not Available

Direct Parent

Tetracyclines

Alternative Parents

Substituents

Tetracycline
Naphthacene
Tetracene
Anthracene carboxylic acid or derivatives
Tetralin
L-alpha-amino acid
Alpha-amino acid
Alpha-amino acid or derivatives
Aryl ketone
Medium-chain fatty acid
1-hydroxy-2-unsubstituted benzenoid
Amino fatty acid
Cyclohexenone
1-hydroxy-4-unsubstituted benzenoid
Aralkylamine
Hydroxy fatty acid
Fatty acyl
Benzenoid
Vinylogous acid
Tertiary alcohol
Amino acid
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Ketone
Tertiary amine
Tertiary aliphatic amine
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Enol
Polyol
Monocarboxylic acid or derivatives
Amine
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Organopnictogen compound
Primary amine
Organic oxide
Primary aliphatic amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

tetracyclines (CHEBI:59040 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0014401)
Membrane (HMDB: HMDB0014401)

Organ

Liver (HMDB: HMDB0014401)
Heart (HMDB: HMDB0014401)

Tissue

Connective tissue

Bone marrow (HMDB: HMDB0014401)

Source

Exogenous

Exogenous (HMDB: HMDB0014401)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Lymecycline Action Pathway (HMDB: HMDB0014401)

Role

Industrial application

Pharmaceutical industry

Antimicrobial agent

Antibiotic (HMDB: HMDB0014401)

Antibacterial drug (HMDB: HMDB0014401)
Antiprotozoal agent (HMDB: HMDB0014401)

Protein synthesis inhibitor (HMDB: HMDB0014401)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.31 g/L	Not Available
LogP	0.3	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.31 g/L	ALOGPS
logP	-0.27	ALOGPS
logP	-8.3	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	0.4	ChemAxon
pKa (Strongest Basic)	9.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	242.98 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	154.51 m³·mol⁻¹	ChemAxon
Polarizability	62.88 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	261.673	30932474
DeepCCS	[M+Na]+	236.042	30932474
AllCCS	[M+H]+	234.2	32859911
AllCCS	[M+H-H2O]+	233.2	32859911
AllCCS	[M+NH4]+	235.1	32859911
AllCCS	[M+Na]+	235.3	32859911
AllCCS	[M-H]-	234.1	32859911
AllCCS	[M+Na-2H]-	236.7	32859911
AllCCS	[M+HCOO]-	239.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.87 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7181 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.51 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	448.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	569.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	189.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	103.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	72.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	308.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	362.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1280.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	667.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	112.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	997.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	212.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	272.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	640.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	503.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	502.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lymecycline	[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCNCCCC[C@H](N)C(O)=O)=C(O)[C@H]2N(C)C	5796.6	Standard polar	33892256
Lymecycline	[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCNCCCC[C@H](N)C(O)=O)=C(O)[C@H]2N(C)C	3698.8	Standard non polar	33892256
Lymecycline	[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCNCCCC[C@H](N)C(O)=O)=C(O)[C@H]2N(C)C	4835.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lymecycline,1TMS,isomer #1	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4727.8	Semi standard non polar	33892256
Lymecycline,1TMS,isomer #2	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4715.1	Semi standard non polar	33892256
Lymecycline,1TMS,isomer #3	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4601.3	Semi standard non polar	33892256
Lymecycline,1TMS,isomer #4	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4730.5	Semi standard non polar	33892256
Lymecycline,1TMS,isomer #5	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4657.5	Semi standard non polar	33892256
Lymecycline,1TMS,isomer #6	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4658.7	Semi standard non polar	33892256
Lymecycline,1TMS,isomer #7	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4749.3	Semi standard non polar	33892256
Lymecycline,1TMS,isomer #8	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4649.4	Semi standard non polar	33892256
Lymecycline,1TMS,isomer #9	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4732.5	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4570.7	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #10	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4556.2	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #11	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4622.4	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #12	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4525.2	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #13	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4658.8	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #14	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4541.6	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #15	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4646.1	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #16	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4462.3	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #17	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4492.2	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #18	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4542.7	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #19	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4561.7	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #2	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4579.3	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #20	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4435.2	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #21	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4536.2	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #22	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4581.3	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #23	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4580.1	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #24	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4676.2	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #25	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4581.3	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #26	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4667.5	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #27	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4521.4	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #28	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4613.0	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #29	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4483.5	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #3	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4645.3	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #30	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4595.7	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #31	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4612.1	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #32	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4480.9	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #33	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4589.8	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #34	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4584.4	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #35	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4690.9	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #36	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4723.8	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #37	CN(C)[C@@H]1C(O)=C(C(=O)N(CN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4564.7	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #4	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4559.2	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #5	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4645.1	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #6	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4671.7	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #7	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4555.1	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #8	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4671.9	Semi standard non polar	33892256
Lymecycline,2TMS,isomer #9	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4555.2	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4477.6	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #10	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4530.1	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #11	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4569.2	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #12	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4439.5	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #13	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4562.0	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #14	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4531.1	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #15	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4571.7	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #16	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4626.2	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #17	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4514.9	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #18	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4614.0	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #19	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4527.7	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #2	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4521.7	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #20	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4562.1	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #21	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4434.2	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #22	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4544.1	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #23	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4631.4	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #24	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4503.8	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #25	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4625.0	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #26	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4531.1	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #27	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4662.3	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #28	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4681.6	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #29	CN(C)[C@@H]1C(O)=C(C(=O)N(CN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4525.1	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #3	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4466.7	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #30	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4435.0	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #31	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4479.8	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #32	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4406.8	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #33	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4524.7	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #34	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4406.1	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #35	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4517.2	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #36	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4478.3	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #37	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4418.4	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #38	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4534.4	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #39	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4406.9	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #4	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4516.5	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #40	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4528.1	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #41	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4472.8	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #42	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4591.0	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #43	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4489.4	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #44	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4578.0	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #45	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4507.1	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #46	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4388.8	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #47	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4495.2	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #48	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4510.6	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #49	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4638.8	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #5	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4559.2	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #50	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4657.7	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #51	CN(C)[C@@H]1C(O)=C(C(=O)N(CN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4502.7	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #52	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4384.1	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #53	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4429.1	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #54	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4455.8	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #55	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4344.6	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #56	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4435.3	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #57	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4453.8	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #58	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4473.5	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #59	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4355.6	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #6	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4432.4	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #60	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4458.7	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #61	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4522.9	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #62	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4421.2	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #63	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4508.9	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #64	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4437.5	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #65	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4542.0	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #66	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4570.8	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #67	CN(C)[C@@H]1C(O)=C(C(=O)N(CN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4430.4	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #68	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4460.1	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #69	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4543.8	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #7	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4544.2	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #70	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4427.2	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #71	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4528.7	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #72	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4552.3	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #73	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4446.4	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #74	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4537.6	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #75	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4543.1	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #76	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4644.6	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #77	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4671.5	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #78	CN(C)[C@@H]1C(O)=C(C(=O)N(CN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4534.7	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #79	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4483.9	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #8	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4528.5	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #80	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4366.3	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #81	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4480.3	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #82	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4453.9	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #83	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4586.2	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #84	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4626.5	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #85	CN(C)[C@@H]1C(O)=C(C(=O)N(CN(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4456.6	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #86	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CNCCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4462.0	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #87	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN(CCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4571.2	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #88	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4604.3	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #89	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4457.2	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #9	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4482.8	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #90	CN(C)[C@@H]1C(O)=C(C(=O)N(CN(CCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4550.1	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #91	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4606.4	Semi standard non polar	33892256
Lymecycline,3TMS,isomer #92	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4696.0	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4443.6	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #10	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4408.0	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #100	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4552.1	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #101	CN(C)[C@@H]1C(O)=C(C(=O)N(CN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4406.2	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #102	CN(C)[C@@H]1C(O)=C(C(=O)N(CN(CCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4511.3	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #103	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4567.0	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #104	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4663.8	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #105	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4356.1	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #106	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4401.2	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #107	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4284.6	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #108	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4383.1	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #109	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4453.5	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #11	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4520.8	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #110	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4324.1	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #111	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4427.0	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #112	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CNCCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4368.2	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #113	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN(CCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4479.0	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #114	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4507.7	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #115	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4378.9	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #116	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4448.1	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #117	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4343.6	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #118	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4439.9	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #119	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4364.6	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #12	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4447.0	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #120	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4476.5	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #121	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4526.2	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #122	CN(C)[C@@H]1C(O)=C(C(=O)N(CN(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4373.2	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #123	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4432.1	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #124	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4528.2	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #125	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4568.6	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #126	CN(C)[C@@H]1C(O)=C(C(=O)N(CN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4427.8	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #127	CN(C)[C@@H]1C(O)=C(C(=O)N(CN(CCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4458.8	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #128	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4507.7	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #129	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4591.4	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #13	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4499.8	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #130	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4457.7	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #131	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4339.5	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #132	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4445.2	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #133	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CNCCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4433.4	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #134	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN(CCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4541.8	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #135	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4576.5	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #136	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4434.6	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #137	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4431.7	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #138	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4539.5	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #139	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4586.7	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #14	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4372.0	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #140	CN(C)[C@@H]1C(O)=C(C(=O)N(CN(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4438.9	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #141	CN(C)[C@@H]1C(O)=C(C(=O)N(CN(CCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4526.1	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #142	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4582.0	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #143	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4663.5	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #144	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CNCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4370.1	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #145	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN(CCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4486.2	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #146	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4536.1	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #147	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CN(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4387.3	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #148	CN(C)[C@@H]1C(O)=C(C(=O)N(CN(CCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4462.8	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #149	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4530.5	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #15	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4472.2	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #150	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4624.8	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #151	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CN(CCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4472.4	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #152	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CNCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4518.0	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #153	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4608.4	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #154	CN(C)[C@@H]1C(O)=C(C(=O)N(CN(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4611.1	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #16	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4545.6	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #17	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4417.7	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #18	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4528.9	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #19	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CNCCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4452.7	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #2	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4406.2	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #20	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN(CCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4576.1	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #21	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4600.5	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #22	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4458.3	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #23	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4454.5	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #24	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4475.1	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #25	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4535.9	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #26	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4418.6	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #27	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4519.0	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #28	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4451.5	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #29	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4492.2	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #3	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4449.4	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #30	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4373.9	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #31	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4483.1	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #32	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4542.9	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #33	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4412.7	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #34	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4528.9	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #35	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4447.2	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #36	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4577.5	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #37	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4612.3	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #38	CN(C)[C@@H]1C(O)=C(C(=O)N(CN(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4452.8	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #39	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4497.8	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #4	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4493.2	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #40	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4554.3	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #41	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4424.2	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #42	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4527.0	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #43	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4590.6	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #44	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4470.0	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #45	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4568.9	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #46	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4516.2	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #47	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4626.8	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #48	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4657.5	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #49	CN(C)[C@@H]1C(O)=C(C(=O)N(CN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4510.5	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #5	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4371.9	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #50	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4544.5	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #51	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4417.2	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #52	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4528.3	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #53	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4457.7	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #54	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4575.3	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #55	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4600.6	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #56	CN(C)[C@@H]1C(O)=C(C(=O)N(CN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4454.1	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #57	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4512.7	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #58	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4640.5	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #59	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4669.5	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #6	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4483.7	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #60	CN(C)[C@@H]1C(O)=C(C(=O)N(CN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4509.9	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #61	CN(C)[C@@H]1C(O)=C(C(=O)N(CN(CCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4542.6	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #62	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4597.7	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #63	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4693.4	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #64	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4398.4	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #65	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4350.2	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #66	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4440.6	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #67	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4338.7	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #68	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4441.3	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #69	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4394.9	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #7	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4445.6	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #70	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4495.2	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #71	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4377.0	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #72	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4479.9	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #73	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4437.5	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #74	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4323.0	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #75	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4420.9	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #76	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CNCCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4421.4	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #77	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCN(CCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4533.8	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #78	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4566.5	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #79	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4427.6	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #8	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4487.6	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #80	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4393.3	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #81	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4481.9	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #82	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4384.1	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #83	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4471.2	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #84	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4426.7	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #85	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4324.0	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #86	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4426.6	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #87	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4407.6	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #88	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4535.8	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #89	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4575.5	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #9	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4548.6	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #90	CN(C)[C@@H]1C(O)=C(C(=O)N(CN(CCCC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4416.8	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #91	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4488.0	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #92	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4380.9	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #93	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4469.8	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #94	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4484.3	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #95	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4583.0	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #96	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4621.8	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #97	CN(C)[C@@H]1C(O)=C(C(=O)N(CN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4478.5	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #98	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4408.4	Semi standard non polar	33892256
Lymecycline,4TMS,isomer #99	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	4514.0	Semi standard non polar	33892256
Lymecycline,1TBDMS,isomer #1	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4925.5	Semi standard non polar	33892256
Lymecycline,1TBDMS,isomer #2	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4925.0	Semi standard non polar	33892256
Lymecycline,1TBDMS,isomer #3	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4858.8	Semi standard non polar	33892256
Lymecycline,1TBDMS,isomer #4	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4933.5	Semi standard non polar	33892256
Lymecycline,1TBDMS,isomer #5	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4896.1	Semi standard non polar	33892256
Lymecycline,1TBDMS,isomer #6	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4921.2	Semi standard non polar	33892256
Lymecycline,1TBDMS,isomer #7	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4966.4	Semi standard non polar	33892256
Lymecycline,1TBDMS,isomer #8	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4865.6	Semi standard non polar	33892256
Lymecycline,1TBDMS,isomer #9	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4945.1	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	5041.6	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #10	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	5000.6	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #11	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	5039.2	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #12	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4978.2	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #13	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	5078.2	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #14	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4975.4	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #15	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	5080.8	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #16	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4945.2	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #17	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4936.9	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #18	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4985.8	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #19	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	5001.3	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #2	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	5012.4	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #20	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4888.5	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #21	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4995.4	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #22	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	5029.7	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #23	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4988.9	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #24	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	5066.2	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #25	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4987.2	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #26	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	5071.0	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #27	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4975.6	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #28	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	5034.2	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #29	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4909.9	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #3	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	5054.2	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #30	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	5033.1	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #31	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	5044.4	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #32	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4935.5	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #33	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	5052.1	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #34	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4997.8	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #35	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	5103.2	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #36	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	5158.1	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #37	CN(C)[C@@H]1C(O)=C(C(=O)N(CN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	5015.4	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #4	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	5015.9	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #5	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	5088.2	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #6	CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	5096.2	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #7	CN(C)[C@@H]1C(O)=C(C(=O)N(CNCCCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	4981.8	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #8	CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12	5098.6	Semi standard non polar	33892256
Lymecycline,2TBDMS,isomer #9	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	5028.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lymecycline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a5i-3019250000-12eac72ab7dedd803b34	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lymecycline GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-5005649000-3f203b4cc7bb2470c649	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lymecycline GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lymecycline GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lymecycline GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lymecycline GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lymecycline GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lymecycline GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lymecycline GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lymecycline GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lymecycline GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lymecycline GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lymecycline GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lymecycline GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lymecycline GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lymecycline GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lymecycline GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lymecycline GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lymecycline GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lymecycline GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lymecycline GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lymecycline GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lymecycline GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lymecycline GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lymecycline GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lymecycline 10V, Positive-QTOF	splash10-000i-0200091000-89e41c2e3834190df201	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lymecycline 20V, Positive-QTOF	splash10-001r-6700590000-4e361cb29ebc1a76bb63	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lymecycline 40V, Positive-QTOF	splash10-001i-9828330000-d0ae1ca5167e192c6d34	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lymecycline 10V, Negative-QTOF	splash10-0udi-0322669000-c5830c776faedf57e438	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lymecycline 20V, Negative-QTOF	splash10-0f89-1735931000-4014754799d6e1877655	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lymecycline 40V, Negative-QTOF	splash10-0ntd-5549300000-866a3d185c36d9e549e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lymecycline 10V, Negative-QTOF	splash10-0f89-1410098000-d903d835ba62ec246e53	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lymecycline 20V, Negative-QTOF	splash10-0006-8439164000-3f302bf25f25bb5e551a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lymecycline 40V, Negative-QTOF	splash10-0006-9101230000-d4f12ffa94a44190d8e8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lymecycline 10V, Positive-QTOF	splash10-000i-0100291000-3fa58d959484de3466ac	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lymecycline 20V, Positive-QTOF	splash10-015i-2100791000-ba5e16a41c66bdd2f8ae	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lymecycline 40V, Positive-QTOF	splash10-001i-9310100000-419827f97c772d16a694	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Lymecycline Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00256	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00256	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00256

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

20121315

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Lymecycline

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

59040

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Meynadier J, Alirezai M: Systemic antibiotics for acne. Dermatology. 1998;196(1):135-9. [PubMed:9557248 ]
MEDSAFE [Link]

Showing metabocard for Lymecycline (HMDB0014401)

MOL for HMDB0014401 (Lymecycline)

3D MOL for HMDB0014401 (Lymecycline)

3D SDF for HMDB0014401 (Lymecycline)

3D-SDF for HMDB0014401 (Lymecycline)

PDB for HMDB0014401 (Lymecycline)

3D PDB for HMDB0014401 (Lymecycline)

SMILES for HMDB0014401 (Lymecycline)

INCHI for HMDB0014401 (Lymecycline)

Structure for HMDB0014401 (Lymecycline)

3D Structure for HMDB0014401 (Lymecycline)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra