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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 02:51:40 UTC

HMDB ID

HMDB0014596

Secondary Accession Numbers

HMDB14596

Metabolite Identification

Common Name

Clomocycline

Description

Clomocycline is only found in individuals that have used or taken this drug. It is a tetracycline antibiotic.Clomocycline 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. Clomocycline is lipophilic and can easily pass through the cell membrane or passively diffuses through porin channels in the bacterial membrane.

Structure

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

 
  Mrv0541 02231214412D          
 
 37 40  0  0  1  0            999 V2000
    3.0938  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9516  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9516  -13.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2372  -13.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6661  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806  -14.4375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3806  -13.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6661  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8095  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8095  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950  -13.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8082  -12.3751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8082  -15.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372  -15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6661  -15.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950  -15.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5374  -14.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2488  -14.4473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9449  -14.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6488  -14.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5371  -15.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5374  -13.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239  -12.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9516  -12.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806  -12.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950  -12.3751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730  -11.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8020  -11.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806  -15.2625    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
  6 19  1  0  0  0  0
  3 20  1  0  0  0  0
  7 21  2  0  0  0  0
 11 22  1  0  0  0  0
 15 23  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  2  0  0  0  0
 17 29  1  0  0  0  0
 10 30  1  6  0  0  0
 10 31  1  1  0  0  0
  9 32  1  6  0  0  0
 13 33  1  6  0  0  0
 18 34  1  6  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 12 37  1  6  0  0  0
M  END

HMDB0014596
     RDKit          3D
Clomocycline
 60 63  0  0  0  0  0  0  0  0999 V2000
   -3.6751   -2.5194   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -2.3483    1.1672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   -3.6325    1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328   -1.3088    1.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5913   -0.0118    0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1357    0.6290    2.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    0.5864   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3621    1.8861   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334    2.3918    0.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034    2.5731   -1.5789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800    3.8505   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755    4.7322   -0.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -0.1204   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352   -0.0786   -2.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686   -0.9108   -1.1088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8730   -1.9511   -2.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -0.0553   -1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    0.8474   -2.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073   -0.0922   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474    0.8265   -1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    1.3555   -2.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118    1.1068   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031    1.9725   -0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886    2.6144   -2.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6992    2.2367   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7645    1.6235    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    0.7458    1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991    0.0621    3.0684 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.4710    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -0.4706    1.1669 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3303   -1.6677    1.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    0.2248    2.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -0.9843    0.1797 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4735   -1.3902    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -1.5751    0.1988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1475   -2.8650   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4361   -3.3277    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080   -1.6101   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -4.2110    0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -4.2306    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -3.4523    2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -1.2855    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725    0.3872    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237    2.1767   -2.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235    3.7994   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192    4.2643   -2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569    4.9887   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066   -1.5065   -2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    0.4714   -3.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455    2.5770   -2.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795    2.9156   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6323    1.8405    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621   -1.6182    2.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780   -2.6115    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582   -1.8417    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193    1.0753    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358   -1.9268   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910   -0.6154    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392   -2.3133    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537   -2.6993    0.0249 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
  7 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  1
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35  4  1  0
 35 15  1  0
 33 19  1  0
 29 22  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  1
  6 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 16 48  1  0
 18 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 31 53  1  0
 31 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  6
 34 58  1  0
 34 59  1  0
 35 60  1  6
M  END

 
  Mrv0541 02231214412D          
 
 37 40  0  0  1  0            999 V2000
    3.0938  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9516  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9516  -13.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2372  -13.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6661  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806  -14.4375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3806  -13.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6661  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8095  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8095  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950  -13.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8082  -12.3751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8082  -15.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372  -15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6661  -15.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950  -15.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5374  -14.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2488  -14.4473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9449  -14.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6488  -14.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5371  -15.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5374  -13.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239  -12.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9516  -12.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806  -12.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950  -12.3751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730  -11.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8020  -11.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806  -15.2625    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
  6 19  1  0  0  0  0
  3 20  1  0  0  0  0
  7 21  2  0  0  0  0
 11 22  1  0  0  0  0
 15 23  2  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  2  0  0  0  0
 17 29  1  0  0  0  0
 10 30  1  6  0  0  0
 10 31  1  1  0  0  0
  9 32  1  6  0  0  0
 13 33  1  6  0  0  0
 18 34  1  6  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 12 37  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0014596

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(=O)NCO)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC(Cl)=C1[C@@]3(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-28,30-31,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,16-,22-,23-/m0/s1

> <INCHI_KEY>
GJGDLRSSCNAKGL-KMVLDZISSA-N

> <FORMULA>
C23H25ClN2O9

> <MOLECULAR_WEIGHT>
508.906

> <EXACT_MASS>
508.124858115

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
49.28660430849736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-N-(hydroxymethyl)-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-3.2647724806416107

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.395693087131214

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.01265563181428142

> <JCHEM_PKA_STRONGEST_BASIC>
8.229471529908187

> <JCHEM_POLAR_SURFACE_AREA>
187.85999999999999

> <JCHEM_REFRACTIVITY>
124.99159999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
甲氯环素

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014596
     RDKit          3D
Clomocycline
 60 63  0  0  0  0  0  0  0  0999 V2000
   -3.6751   -2.5194   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -2.3483    1.1672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   -3.6325    1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328   -1.3088    1.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5913   -0.0118    0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1357    0.6290    2.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    0.5864   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3621    1.8861   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334    2.3918    0.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034    2.5731   -1.5789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800    3.8505   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755    4.7322   -0.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -0.1204   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352   -0.0786   -2.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686   -0.9108   -1.1088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8730   -1.9511   -2.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -0.0553   -1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    0.8474   -2.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073   -0.0922   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474    0.8265   -1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    1.3555   -2.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118    1.1068   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031    1.9725   -0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886    2.6144   -2.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6992    2.2367   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7645    1.6235    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    0.7458    1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991    0.0621    3.0684 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.4710    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -0.4706    1.1669 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3303   -1.6677    1.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    0.2248    2.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -0.9843    0.1797 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4735   -1.3902    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -1.5751    0.1988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1475   -2.8650   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4361   -3.3277    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080   -1.6101   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -4.2110    0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -4.2306    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -3.4523    2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -1.2855    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725    0.3872    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237    2.1767   -2.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235    3.7994   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192    4.2643   -2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569    4.9887   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066   -1.5065   -2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    0.4714   -3.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455    2.5770   -2.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795    2.9156   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6323    1.8405    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621   -1.6182    2.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780   -2.6115    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582   -1.8417    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193    1.0753    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358   -1.9268   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910   -0.6154    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392   -2.3133    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537   -2.6993    0.0249 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
  7 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  1
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35  4  1  0
 35 15  1  0
 33 19  1  0
 29 22  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  1
  6 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 16 48  1  0
 18 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 31 53  1  0
 31 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  6
 34 58  1  0
 34 59  1  0
 35 60  1  6
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       5.775 -25.410   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.775 -26.950   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.109 -27.720   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.442 -26.950   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.442 -25.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.109 -24.640   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.776 -27.720   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.110 -26.950   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.110 -25.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.776 -24.640   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.443 -27.720   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.777 -26.950   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.777 -25.410   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.443 -24.640   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.111 -27.720   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.444 -26.950   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.444 -25.410   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.111 -24.640   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0       7.109 -23.100   0.000  0.00  0.00          Cl+0
HETATM   20  O   UNK     0       7.109 -29.260   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.776 -29.260   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.443 -29.260   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      15.111 -29.260   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      17.803 -27.735   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      19.131 -26.968   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      20.430 -27.719   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      21.744 -26.960   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      17.803 -29.260   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      17.803 -24.625   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.776 -23.100   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.445 -23.871   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0      11.110 -23.870   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      13.777 -23.870   0.000  0.00  0.00           H+0
HETATM   34  N   UNK     0      15.111 -23.100   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      13.763 -22.322   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.430 -22.338   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.777 -28.490   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1   19                                                  
CONECT    7    4    8   21                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10   14   32                                             
CONECT   10    9    5   30   31                                             
CONECT   11    8   12   22                                                  
CONECT   12   11   13   15   37                                             
CONECT   13   12   14   18   33                                             
CONECT   14   13    9                                                       
CONECT   15   12   16   23                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18   29                                                  
CONECT   18   17   13   34                                                  
CONECT   19    6                                                            
CONECT   20    3                                                            
CONECT   21    7                                                            
CONECT   22   11                                                            
CONECT   23   15                                                            
CONECT   24   16   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   24                                                            
CONECT   29   17                                                            
CONECT   30   10                                                            
CONECT   31   10                                                            
CONECT   32    9                                                            
CONECT   33   13                                                            
CONECT   34   18   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   12                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0014596
HETATM    1  C1  UNL     1      -3.675  -2.519  -0.023  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.916  -2.348   1.167  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.388  -3.632   1.611  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.933  -1.309   1.156  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.591  -0.012   0.959  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.136   0.629   2.050  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.696   0.586  -0.214  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.362   1.886  -0.377  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.833   2.392   0.684  1.00  0.00           O  
HETATM   10  N2  UNL     1      -3.503   2.573  -1.579  1.00  0.00           N  
HETATM   11  C7  UNL     1      -4.180   3.850  -1.625  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.476   4.732  -0.785  1.00  0.00           O  
HETATM   13  C8  UNL     1      -2.117  -0.120  -1.340  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.635  -0.079  -2.473  1.00  0.00           O  
HETATM   15  C9  UNL     1      -0.869  -0.911  -1.109  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.873  -1.951  -2.108  1.00  0.00           O  
HETATM   17  C10 UNL     1       0.242  -0.055  -1.501  1.00  0.00           C  
HETATM   18  O6  UNL     1       0.032   0.847  -2.571  1.00  0.00           O  
HETATM   19  C11 UNL     1       1.407  -0.092  -0.907  1.00  0.00           C  
HETATM   20  C12 UNL     1       2.447   0.827  -1.405  1.00  0.00           C  
HETATM   21  O7  UNL     1       2.295   1.355  -2.556  1.00  0.00           O  
HETATM   22  C13 UNL     1       3.612   1.107  -0.582  1.00  0.00           C  
HETATM   23  C14 UNL     1       4.603   1.972  -0.981  1.00  0.00           C  
HETATM   24  O8  UNL     1       4.589   2.614  -2.181  1.00  0.00           O  
HETATM   25  C15 UNL     1       5.699   2.237  -0.147  1.00  0.00           C  
HETATM   26  C16 UNL     1       5.765   1.624   1.061  1.00  0.00           C  
HETATM   27  C17 UNL     1       4.766   0.746   1.472  1.00  0.00           C  
HETATM   28 CL1  UNL     1       4.999   0.062   3.068  1.00  0.00          CL  
HETATM   29  C18 UNL     1       3.680   0.471   0.667  1.00  0.00           C  
HETATM   30  C19 UNL     1       2.684  -0.471   1.167  1.00  0.00           C  
HETATM   31  C20 UNL     1       3.330  -1.668   1.895  1.00  0.00           C  
HETATM   32  O9  UNL     1       1.952   0.225   2.164  1.00  0.00           O  
HETATM   33  C21 UNL     1       1.680  -0.984   0.180  1.00  0.00           C  
HETATM   34  C22 UNL     1       0.473  -1.390   0.981  1.00  0.00           C  
HETATM   35  C23 UNL     1      -0.777  -1.575   0.199  1.00  0.00           C  
HETATM   36  H1  UNL     1      -3.147  -2.865  -0.908  1.00  0.00           H  
HETATM   37  H2  UNL     1      -4.436  -3.328   0.199  1.00  0.00           H  
HETATM   38  H3  UNL     1      -4.308  -1.610  -0.179  1.00  0.00           H  
HETATM   39  H4  UNL     1      -2.028  -4.211   0.717  1.00  0.00           H  
HETATM   40  H5  UNL     1      -3.163  -4.231   2.131  1.00  0.00           H  
HETATM   41  H6  UNL     1      -1.508  -3.452   2.262  1.00  0.00           H  
HETATM   42  H7  UNL     1      -1.527  -1.286   2.220  1.00  0.00           H  
HETATM   43  H8  UNL     1      -4.072   0.387   2.366  1.00  0.00           H  
HETATM   44  H9  UNL     1      -3.124   2.177  -2.459  1.00  0.00           H  
HETATM   45  H10 UNL     1      -5.224   3.799  -1.254  1.00  0.00           H  
HETATM   46  H11 UNL     1      -4.219   4.264  -2.662  1.00  0.00           H  
HETATM   47  H12 UNL     1      -2.657   4.989  -1.297  1.00  0.00           H  
HETATM   48  H13 UNL     1      -1.207  -1.506  -2.938  1.00  0.00           H  
HETATM   49  H14 UNL     1       0.038   0.471  -3.503  1.00  0.00           H  
HETATM   50  H15 UNL     1       3.946   2.577  -2.892  1.00  0.00           H  
HETATM   51  H16 UNL     1       6.480   2.916  -0.456  1.00  0.00           H  
HETATM   52  H17 UNL     1       6.632   1.840   1.708  1.00  0.00           H  
HETATM   53  H18 UNL     1       3.162  -1.618   2.984  1.00  0.00           H  
HETATM   54  H19 UNL     1       2.778  -2.611   1.584  1.00  0.00           H  
HETATM   55  H20 UNL     1       4.358  -1.842   1.575  1.00  0.00           H  
HETATM   56  H21 UNL     1       1.619   1.075   1.735  1.00  0.00           H  
HETATM   57  H22 UNL     1       2.136  -1.927  -0.265  1.00  0.00           H  
HETATM   58  H23 UNL     1       0.291  -0.615   1.756  1.00  0.00           H  
HETATM   59  H24 UNL     1       0.739  -2.313   1.532  1.00  0.00           H  
HETATM   60  H25 UNL     1      -0.854  -2.699   0.025  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4
CONECT    3   39   40   41
CONECT    4    5   35   42
CONECT    5    6    7    7
CONECT    6   43
CONECT    7    8   13
CONECT    8    9    9   10
CONECT   10   11   44
CONECT   11   12   45   46
CONECT   12   47
CONECT   13   14   14   15
CONECT   15   16   17   35
CONECT   16   48
CONECT   17   18   19   19
CONECT   18   49
CONECT   19   20   33
CONECT   20   21   21   22
CONECT   22   23   23   29
CONECT   23   24   25
CONECT   24   50
CONECT   25   26   26   51
CONECT   26   27   52
CONECT   27   28   29   29
CONECT   29   30
CONECT   30   31   32   33
CONECT   31   53   54   55
CONECT   32   56
CONECT   33   34   57
CONECT   34   35   58   59
CONECT   35   60
END

HMDB0014596
     RDKit          3D
Clomocycline
 60 63  0  0  0  0  0  0  0  0999 V2000
   -3.6751   -2.5194   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -2.3483    1.1672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   -3.6325    1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328   -1.3088    1.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5913   -0.0118    0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1357    0.6290    2.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    0.5864   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3621    1.8861   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334    2.3918    0.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034    2.5731   -1.5789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800    3.8505   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755    4.7322   -0.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -0.1204   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352   -0.0786   -2.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686   -0.9108   -1.1088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8730   -1.9511   -2.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -0.0553   -1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    0.8474   -2.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073   -0.0922   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474    0.8265   -1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    1.3555   -2.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118    1.1068   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031    1.9725   -0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886    2.6144   -2.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6992    2.2367   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7645    1.6235    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    0.7458    1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991    0.0621    3.0684 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.4710    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -0.4706    1.1669 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3303   -1.6677    1.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    0.2248    2.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -0.9843    0.1797 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4735   -1.3902    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -1.5751    0.1988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1475   -2.8650   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4361   -3.3277    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080   -1.6101   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -4.2110    0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -4.2306    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -3.4523    2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -1.2855    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725    0.3872    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237    2.1767   -2.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235    3.7994   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192    4.2643   -2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569    4.9887   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066   -1.5065   -2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    0.4714   -3.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455    2.5770   -2.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795    2.9156   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6323    1.8405    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621   -1.6182    2.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780   -2.6115    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582   -1.8417    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193    1.0753    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358   -1.9268   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910   -0.6154    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392   -2.3133    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537   -2.6993    0.0249 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
  7 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  1
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35  4  1  0
 35 15  1  0
 33 19  1  0
 29 22  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  1
  6 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 16 48  1  0
 18 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 31 53  1  0
 31 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  6
 34 58  1  0
 34 59  1  0
 35 60  1  6
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Chlormethylenecycline	ChEBI
Clomocyclina	ChEBI
Clomocyclinum	ChEBI

Chemical Formula

C₂₃H₂₅ClN₂O₉

Average Molecular Weight

508.906

Monoisotopic Molecular Weight

508.124858115

IUPAC Name

(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-N-(hydroxymethyl)-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

Traditional Name

甲氯环素

CAS Registry Number

1181-54-0

SMILES

[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(=O)NCO)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC(Cl)=C1[C@@]3(C)O

InChI Identifier

InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-28,30-31,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,16-,22-,23-/m0/s1

InChI Key

GJGDLRSSCNAKGL-KMVLDZISSA-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
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Aralkylamine
Aryl chloride
Aryl halide
Benzenoid
Vinylogous acid
Tertiary alcohol
Amino acid or derivatives
Carboxamide group
Ketone
Secondary carboxylic acid amide
Tertiary aliphatic amine
Tertiary amine
Polyol
Alkanolamine
Carboxylic acid derivative
Enol
Organic nitrogen compound
Amine
Organic oxide
Hydrocarbon derivative
Organohalogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organochloride
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

tetracyclines (CHEBI:59589 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0014596)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Clomocycline Action Pathway (PathBank: SMP0000262)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.77 g/L	Not Available
LogP	0.2	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.77 g/L	ALOGPS
logP	-0.45	ALOGPS
logP	-3.3	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.013	ChemAxon
pKa (Strongest Basic)	8.23	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	187.86 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	124.99 m³·mol⁻¹	ChemAxon
Polarizability	49.29 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	239.658	30932474
DeepCCS	[M+Na]+	214.116	30932474
AllCCS	[M+H]+	210.9	32859911
AllCCS	[M+H-H2O]+	209.1	32859911
AllCCS	[M+NH4]+	212.6	32859911
AllCCS	[M+Na]+	213.0	32859911
AllCCS	[M-H]-	215.1	32859911
AllCCS	[M+Na-2H]-	216.3	32859911
AllCCS	[M+HCOO]-	217.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Clomocycline	[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(=O)NCO)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC(Cl)=C1[C@@]3(C)O	5618.2	Standard polar	33892256
Clomocycline	[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(=O)NCO)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC(Cl)=C1[C@@]3(C)O	2788.9	Standard non polar	33892256
Clomocycline	[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(=O)NCO)=C(O)[C@H]2N(C)C)C(=O)C1=C(O)C=CC(Cl)=C1[C@@]3(C)O	4162.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Clomocycline,1TMS,isomer #1	CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3757.3	Semi standard non polar	33892256
Clomocycline,1TMS,isomer #2	CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3865.3	Semi standard non polar	33892256
Clomocycline,1TMS,isomer #3	CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3870.0	Semi standard non polar	33892256
Clomocycline,1TMS,isomer #4	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3776.6	Semi standard non polar	33892256
Clomocycline,1TMS,isomer #5	CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3856.6	Semi standard non polar	33892256
Clomocycline,1TMS,isomer #6	CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3840.4	Semi standard non polar	33892256
Clomocycline,1TMS,isomer #7	CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3832.6	Semi standard non polar	33892256
Clomocycline,2TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3637.7	Semi standard non polar	33892256
Clomocycline,2TMS,isomer #10	CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3750.5	Semi standard non polar	33892256
Clomocycline,2TMS,isomer #11	CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3754.6	Semi standard non polar	33892256
Clomocycline,2TMS,isomer #12	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3705.2	Semi standard non polar	33892256
Clomocycline,2TMS,isomer #13	CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3776.8	Semi standard non polar	33892256
Clomocycline,2TMS,isomer #14	CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3745.4	Semi standard non polar	33892256
Clomocycline,2TMS,isomer #15	CN(C)[C@@H]1C(O)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3741.1	Semi standard non polar	33892256
Clomocycline,2TMS,isomer #16	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3720.7	Semi standard non polar	33892256
Clomocycline,2TMS,isomer #17	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3685.1	Semi standard non polar	33892256
Clomocycline,2TMS,isomer #18	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3699.2	Semi standard non polar	33892256
Clomocycline,2TMS,isomer #19	CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3765.1	Semi standard non polar	33892256
Clomocycline,2TMS,isomer #2	CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3691.4	Semi standard non polar	33892256
Clomocycline,2TMS,isomer #20	CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3764.6	Semi standard non polar	33892256
Clomocycline,2TMS,isomer #21	CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3733.7	Semi standard non polar	33892256
Clomocycline,2TMS,isomer #3	CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3697.0	Semi standard non polar	33892256
Clomocycline,2TMS,isomer #4	CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3706.5	Semi standard non polar	33892256
Clomocycline,2TMS,isomer #5	CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3673.3	Semi standard non polar	33892256
Clomocycline,2TMS,isomer #6	CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3645.6	Semi standard non polar	33892256
Clomocycline,2TMS,isomer #7	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3719.3	Semi standard non polar	33892256
Clomocycline,2TMS,isomer #8	CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3780.9	Semi standard non polar	33892256
Clomocycline,2TMS,isomer #9	CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3778.9	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3621.5	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #10	CN(C)[C@@H]1C(O)=C(C(=O)NCO)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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3707.2	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #11	CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3662.9	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #12	CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3646.4	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #13	CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3691.7	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #14	CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3660.4	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #15	CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3607.8	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #16	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3688.5	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #17	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3711.6	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #18	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3660.1	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #19	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3666.8	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #2	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3639.2	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #20	CN(C)[C@@H]1C(O)=C(C(=O)NCO[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3754.8	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #21	CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3703.3	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #22	CN(C)[C@@H]1C(O)=C(C(=O)N(CO[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3709.4	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #23	CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3736.7	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #24	CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3731.1	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #25	CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3697.9	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #26	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3711.5	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #27	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3662.8	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #28	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3656.6	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #29	CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3737.7	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #3	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3656.5	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #30	CN(C)[C@@H]1C(O)=C(C(=O)N(CO[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3716.7	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #31	CN(C)[C@@H]1C(O)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3682.9	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #32	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3699.4	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #33	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3688.0	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #34	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3652.2	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #35	CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3718.7	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #4	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3611.7	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #5	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3591.0	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #6	CN(C)[C@@H]1C(O)=C(C(=O)NCO[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3679.5	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #7	CN(C)[C@@H]1C(O)=C(C(=O)NCO[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3699.2	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #8	CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3648.6	Semi standard non polar	33892256
Clomocycline,3TMS,isomer #9	CN(C)[C@@H]1C(O)=C(C(=O)N(CO[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3630.9	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3658.9	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #10	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3585.9	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #11	CN(C)[C@@H]1C(O)=C(C(=O)NCO[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3715.8	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #12	CN(C)[C@@H]1C(O)=C(C(=O)NCO[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(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3659.6	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #13	CN(C)[C@@H]1C(O)=C(C(=O)N(CO[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3656.0	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #14	CN(C)[C@@H]1C(O)=C(C(=O)NCO[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(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3688.9	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #15	CN(C)[C@@H]1C(O)=C(C(=O)N(CO[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3680.1	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #16	CN(C)[C@@H]1C(O)=C(C(=O)N(CO[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(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3622.0	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #17	CN(C)[C@@H]1C(O)=C(C(=O)NCO)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(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3696.2	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #18	CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3680.8	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #19	CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[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(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3628.5	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #2	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3677.5	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #20	CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[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(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3652.8	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #21	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3724.3	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #22	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3674.8	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #23	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3659.4	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #24	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3701.8	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #25	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3677.1	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #26	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3642.2	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #27	CN(C)[C@@H]1C(O)=C(C(=O)NCO[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(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3731.0	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #28	CN(C)[C@@H]1C(O)=C(C(=O)N(CO[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3724.1	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #29	CN(C)[C@@H]1C(O)=C(C(=O)N(CO[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(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3685.6	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #3	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3625.2	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #30	CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[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(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3718.5	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #31	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3694.8	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #32	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3689.4	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #33	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO[Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3645.9	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #34	CN(C)[C@@H]1C(O)=C(C(=O)N(CO[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(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3711.1	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #35	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3675.3	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #4	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3613.2	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #5	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3682.1	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #6	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3639.8	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #7	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3604.6	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #8	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3659.2	Semi standard non polar	33892256
Clomocycline,4TMS,isomer #9	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3638.1	Semi standard non polar	33892256
Clomocycline,5TMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3727.9	Semi standard non polar	33892256
Clomocycline,5TMS,isomer #10	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[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(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3649.0	Semi standard non polar	33892256
Clomocycline,5TMS,isomer #11	CN(C)[C@@H]1C(O)=C(C(=O)NCO[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(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3718.0	Semi standard non polar	33892256
Clomocycline,5TMS,isomer #12	CN(C)[C@@H]1C(O)=C(C(=O)N(CO[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[Si](C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3722.1	Semi standard non polar	33892256
Clomocycline,5TMS,isomer #13	CN(C)[C@@H]1C(O)=C(C(=O)N(CO[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(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3668.8	Semi standard non polar	33892256
Clomocycline,5TMS,isomer #14	CN(C)[C@@H]1C(O)=C(C(=O)N(CO[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(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3686.8	Semi standard non polar	33892256
Clomocycline,5TMS,isomer #15	CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[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(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3693.7	Semi standard non polar	33892256
Clomocycline,5TMS,isomer #16	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[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(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3734.8	Semi standard non polar	33892256
Clomocycline,5TMS,isomer #17	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3713.5	Semi standard non polar	33892256
Clomocycline,5TMS,isomer #18	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO[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(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3679.1	Semi standard non polar	33892256
Clomocycline,5TMS,isomer #19	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[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(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3694.9	Semi standard non polar	33892256
Clomocycline,5TMS,isomer #2	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[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(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3682.2	Semi standard non polar	33892256
Clomocycline,5TMS,isomer #20	CN(C)[C@@H]1C(O)=C(C(=O)N(CO[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(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3739.2	Semi standard non polar	33892256
Clomocycline,5TMS,isomer #21	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO[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(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3702.2	Semi standard non polar	33892256
Clomocycline,5TMS,isomer #3	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3657.1	Semi standard non polar	33892256
Clomocycline,5TMS,isomer #4	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO[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(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3695.2	Semi standard non polar	33892256
Clomocycline,5TMS,isomer #5	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3677.2	Semi standard non polar	33892256
Clomocycline,5TMS,isomer #6	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO[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(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3629.6	Semi standard non polar	33892256
Clomocycline,5TMS,isomer #7	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)NCO)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(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3705.1	Semi standard non polar	33892256
Clomocycline,5TMS,isomer #8	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	3668.2	Semi standard non polar	33892256
Clomocycline,5TMS,isomer #9	CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N(CO)[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(Cl)=C4[C@@](C)(O[Si](C)(C)C)[C@H]3C[C@@H]12	3628.3	Semi standard non polar	33892256
Clomocycline,1TBDMS,isomer #1	CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4009.0	Semi standard non polar	33892256
Clomocycline,1TBDMS,isomer #2	CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4074.5	Semi standard non polar	33892256
Clomocycline,1TBDMS,isomer #3	CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4088.1	Semi standard non polar	33892256
Clomocycline,1TBDMS,isomer #4	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4032.7	Semi standard non polar	33892256
Clomocycline,1TBDMS,isomer #5	CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4067.3	Semi standard non polar	33892256
Clomocycline,1TBDMS,isomer #6	CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4048.1	Semi standard non polar	33892256
Clomocycline,1TBDMS,isomer #7	CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4056.7	Semi standard non polar	33892256
Clomocycline,2TBDMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4100.5	Semi standard non polar	33892256
Clomocycline,2TBDMS,isomer #10	CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4178.5	Semi standard non polar	33892256
Clomocycline,2TBDMS,isomer #11	CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4166.5	Semi standard non polar	33892256
Clomocycline,2TBDMS,isomer #12	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4165.6	Semi standard non polar	33892256
Clomocycline,2TBDMS,isomer #13	CN(C)[C@@H]1C(O)=C(C(=O)NCO[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4216.8	Semi standard non polar	33892256
Clomocycline,2TBDMS,isomer #14	CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4189.4	Semi standard non polar	33892256
Clomocycline,2TBDMS,isomer #15	CN(C)[C@@H]1C(O)=C(C(=O)N(CO[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4176.6	Semi standard non polar	33892256
Clomocycline,2TBDMS,isomer #16	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4171.5	Semi standard non polar	33892256
Clomocycline,2TBDMS,isomer #17	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4148.8	Semi standard non polar	33892256
Clomocycline,2TBDMS,isomer #18	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4134.2	Semi standard non polar	33892256
Clomocycline,2TBDMS,isomer #19	CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4204.2	Semi standard non polar	33892256
Clomocycline,2TBDMS,isomer #2	CN(C)[C@@H]1C(O)=C(C(=O)NCO[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4149.9	Semi standard non polar	33892256
Clomocycline,2TBDMS,isomer #20	CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4171.9	Semi standard non polar	33892256
Clomocycline,2TBDMS,isomer #21	CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4154.8	Semi standard non polar	33892256
Clomocycline,2TBDMS,isomer #3	CN(C)[C@@H]1C(O)=C(C(=O)NCO)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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4153.4	Semi standard non polar	33892256
Clomocycline,2TBDMS,isomer #4	CN(C)[C@@H]1C(O)=C(C(=O)NCO)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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4170.9	Semi standard non polar	33892256
Clomocycline,2TBDMS,isomer #5	CN(C)[C@@H]1C(O)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4120.4	Semi standard non polar	33892256
Clomocycline,2TBDMS,isomer #6	CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4099.3	Semi standard non polar	33892256
Clomocycline,2TBDMS,isomer #7	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4173.1	Semi standard non polar	33892256
Clomocycline,2TBDMS,isomer #8	CN(C)[C@@H]1C(O)=C(C(=O)NCO[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4205.5	Semi standard non polar	33892256
Clomocycline,2TBDMS,isomer #9	CN(C)[C@@H]1C(O)=C(C(=O)NCO)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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4208.1	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #1	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4260.1	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #10	CN(C)[C@@H]1C(O)=C(C(=O)NCO)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[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4310.1	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #11	CN(C)[C@@H]1C(O)=C(C(=O)NCO)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(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4255.2	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #12	CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[Si](C)(C)C(C)(C)C)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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4259.6	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #13	CN(C)[C@@H]1C(O)=C(C(=O)NCO)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(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4299.3	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #14	CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[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[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4275.5	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #15	CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[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(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4227.7	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #16	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4326.9	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #17	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO)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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4331.5	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #18	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4297.9	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #19	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N(CO)[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4279.5	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #2	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO)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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4262.9	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #20	CN(C)[C@@H]1C(O)=C(C(=O)NCO[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[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4364.0	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #21	CN(C)[C@@H]1C(O)=C(C(=O)NCO[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(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4318.9	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #22	CN(C)[C@@H]1C(O)=C(C(=O)N(CO[Si](C)(C)C(C)(C)C)[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4313.0	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #23	CN(C)[C@@H]1C(O)=C(C(=O)NCO)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(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4328.1	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #24	CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[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[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4322.9	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #25	CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[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(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4291.5	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #26	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4343.8	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #27	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4311.2	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #28	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N(CO[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4279.7	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #29	CN(C)[C@@H]1C(O)=C(C(=O)NCO[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(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4365.9	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #3	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO)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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4276.7	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #30	CN(C)[C@@H]1C(O)=C(C(=O)N(CO[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[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4333.3	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #31	CN(C)[C@@H]1C(O)=C(C(=O)N(CO[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(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4304.0	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #32	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4329.5	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #33	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N(CO)[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4287.8	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #34	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N(CO)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4263.5	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #35	CN(C)[C@@H]1C(O)=C(C(=O)N(CO)[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(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4320.0	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #4	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)NCO)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4234.3	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #5	CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N(CO)[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4213.2	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #6	CN(C)[C@@H]1C(O)=C(C(=O)NCO[Si](C)(C)C(C)(C)C)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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4294.4	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #7	CN(C)[C@@H]1C(O)=C(C(=O)NCO[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[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4331.2	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #8	CN(C)[C@@H]1C(O)=C(C(=O)NCO[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(Cl)=C4[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]12	4273.6	Semi standard non polar	33892256
Clomocycline,3TBDMS,isomer #9	CN(C)[C@@H]1C(O)=C(C(=O)N(CO[Si](C)(C)C(C)(C)C)[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(Cl)=C4[C@@](C)(O)[C@H]3C[C@@H]12	4256.7	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 - Clomocycline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0btc-4259500000-52acd2cb0d6edb49efb3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clomocycline GC-MS (2 TMS) - 70eV, Positive	splash10-000i-4340249000-8efc7ea409a53d2bac64	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clomocycline GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clomocycline GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clomocycline GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clomocycline GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clomocycline GC-MS (TMS_3_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clomocycline GC-MS (TMS_3_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clomocycline GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clomocycline GC-MS (TMS_4_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clomocycline GC-MS (TMS_4_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clomocycline GC-MS (TMS_4_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clomocycline GC-MS (TMS_4_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clomocycline GC-MS (TMS_4_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clomocycline GC-MS (TMS_4_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clomocycline GC-MS (TMS_4_17) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clomocycline GC-MS (TMS_4_18) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clomocycline GC-MS (TMS_4_19) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clomocycline GC-MS (TMS_5_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clomocycline GC-MS (TMS_5_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clomocycline GC-MS (TMS_5_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clomocycline GC-MS (TMS_5_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clomocycline GC-MS (TMS_5_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clomocycline GC-MS (TMS_5_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clomocycline GC-MS (TMS_5_12) - 70eV, Positive	Not Available	2021-10-12	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 - Clomocycline 10V, Positive-QTOF	splash10-054o-0000920000-2346ee966df9629081ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clomocycline 20V, Positive-QTOF	splash10-03dl-1000900000-3ccd2788dd663e4263ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clomocycline 40V, Positive-QTOF	splash10-0292-3006900000-490e3bac510d38e0d722	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clomocycline 10V, Negative-QTOF	splash10-0a6r-2100940000-df0b3ace5f26ce112a6f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clomocycline 20V, Negative-QTOF	splash10-0a7l-3000900000-dc998119e27d1771ba49	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clomocycline 40V, Negative-QTOF	splash10-0006-9007200000-a3926451080077e96257	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clomocycline 10V, Positive-QTOF	splash10-06r6-0000930000-8ce8376357264737cad5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clomocycline 20V, Positive-QTOF	splash10-0006-0000900000-481e709a50e8fc6b2d9b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clomocycline 40V, Positive-QTOF	splash10-0002-9656200000-05a4ff98304326e21d45	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clomocycline 10V, Negative-QTOF	splash10-0296-0000900000-fe5b29b8f3cb53184dbf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clomocycline 20V, Negative-QTOF	splash10-01ox-2003900000-c6a1915ef9106088e94a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clomocycline 40V, Negative-QTOF	splash10-0006-9024310000-81f11df241669a5dc6de	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Clomocycline 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 DB00453	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00453	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00453

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21251443

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Clomocycline

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

59589

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

Not Available

Showing metabocard for Clomocycline (HMDB0014596)

MOL for HMDB0014596 (Clomocycline)

3D MOL for HMDB0014596 (Clomocycline)

3D SDF for HMDB0014596 (Clomocycline)

3D-SDF for HMDB0014596 (Clomocycline)

PDB for HMDB0014596 (Clomocycline)

3D PDB for HMDB0014596 (Clomocycline)

SMILES for HMDB0014596 (Clomocycline)

INCHI for HMDB0014596 (Clomocycline)

Structure for HMDB0014596 (Clomocycline)

3D Structure for HMDB0014596 (Clomocycline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra