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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:00:53 UTC

Update Date

2022-03-07 02:55:52 UTC

HMDB ID

HMDB0038680

Secondary Accession Numbers

HMDB38680

Metabolite Identification

Common Name

Musabalbisiane A

Description

Musabalbisiane A belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. Based on a literature review a small amount of articles have been published on Musabalbisiane A.

Structure

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


  Mrv0541 01291301472D          

 35 38  0  0  0  0            999 V2000
   -4.9107   -8.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6252   -8.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6252   -9.6054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9107  -10.0179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1962   -9.6054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1962   -8.7803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4818  -10.0179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7673   -9.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673   -8.7803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4818   -8.3678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1492   -7.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -7.0983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0693   -7.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144   -7.8829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4818  -10.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355  -12.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3397  -10.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500  -11.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259  -13.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0820  -12.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0039  -13.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8323  -12.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8609  -11.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8391  -11.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5860  -10.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8837   -7.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7035   -7.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297   -8.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -9.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384   -8.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792   -6.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917   -5.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4591   -5.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042   -6.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1243   -5.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
 10  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  7 15  1  1  0  0  0
  5 16  1  1  0  0  0
  3 17  1  6  0  0  0
  4 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  6 26  1  1  0  0  0
 26 27  2  0  0  0  0
 14 28  1  1  0  0  0
  9 29  1  6  0  0  0
 29 30  1  0  0  0  0
 12 31  1  1  0  0  0
 34 31  1  0  0  0  0
 31 35  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 32 35  1  0  0  0  0
M  END

HMDB0038680
     RDKit          3D
Musabalbisiane A
 63 66  0  0  0  0  0  0  0  0999 V2000
    0.1783    2.3052   -1.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091    1.6884   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    0.2393   -0.5192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3558   -0.2197   -1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151    0.4720   -2.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023    0.9260   -1.7358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8063    0.6096   -2.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    0.5321   -0.2935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0954    1.6846    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307    2.2127    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1599    1.7545   -0.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9810    3.2973    0.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070   -0.4038   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6113   -0.3893    0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965   -1.3744   -1.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215   -0.1435    0.1883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3715    0.0442    1.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    1.0725    2.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5752   -1.6355    0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6441   -2.1243    0.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -2.4072    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821   -1.5537    0.9251 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9120   -2.5908    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   -3.5057    2.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -0.4062    0.0603 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9794    0.5930    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    1.2372   -0.2972 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2806    1.2104    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321    0.9820    1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3106    1.0704    0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4328    1.3376   -0.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    1.4309   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    0.5385   -1.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -0.7247   -1.0513 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2280   -1.3238   -0.5727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    2.3205    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    0.1831   -2.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   -1.2867   -2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -0.2886   -3.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    1.3072   -3.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238    2.0592   -1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828    1.1999   -3.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778    2.4812    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345    1.3113    1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159    4.1991    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167   -1.6531   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -0.7205    2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791   -1.9417   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -3.0562    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351   -3.1612   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148   -3.0399    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -1.2271    1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117   -2.1576    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -3.1892    0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130   -4.2728    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5079    1.3629    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876   -0.0470    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5719    2.3245   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477    0.7713    2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690    0.9351    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552    1.6499   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016   -1.3272   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0244   -1.1721   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  6
 13 14  2  0
 13 15  1  0
  8 16  1  0
 16 17  1  1
 17 18  2  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 27 33  1  0
 33 34  1  0
 34 35  1  0
 16  3  1  0
 34 25  1  0
 25  3  1  0
 32 28  2  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  1
  7 42  1  0
  9 43  1  0
  9 44  1  0
 12 45  1  0
 15 46  1  0
 17 47  1  0
 19 48  1  6
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  1
 23 53  1  0
 23 54  1  0
 24 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  6
 29 59  1  0
 30 60  1  0
 32 61  1  0
 34 62  1  6
 35 63  1  0
M  END


  Mrv0541 01291301472D          

 35 38  0  0  0  0            999 V2000
   -4.9107   -8.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6252   -8.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6252   -9.6054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9107  -10.0179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1962   -9.6054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1962   -8.7803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4818  -10.0179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7673   -9.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673   -8.7803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4818   -8.3678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1492   -7.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -7.0983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0693   -7.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144   -7.8829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4818  -10.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355  -12.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3397  -10.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500  -11.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259  -13.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0820  -12.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0039  -13.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8323  -12.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8609  -11.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8391  -11.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5860  -10.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8837   -7.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7035   -7.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297   -8.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -9.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384   -8.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792   -6.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917   -5.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4591   -5.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042   -6.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1243   -5.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
 10  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  7 15  1  1  0  0  0
  5 16  1  1  0  0  0
  3 17  1  6  0  0  0
  4 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  6 26  1  1  0  0  0
 26 27  2  0  0  0  0
 14 28  1  1  0  0  0
  9 29  1  6  0  0  0
 29 30  1  0  0  0  0
 12 31  1  1  0  0  0
 34 31  1  0  0  0  0
 31 35  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 32 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038680

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@@](CC(O)=O)([C@H](O)CC[C@]2(C=O)[C@@]11C[C@H](O[C@H]1O)C1=COC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O12/c24-8-13-5-16(28)23(11-26)20(10-25,3-1-15(27)22(23,18(31)32)7-17(29)30)21(13)6-14(35-19(21)33)12-2-4-34-9-12/h2,4,9-11,13-16,19,24,27-28,33H,1,3,5-8H2,(H,29,30)(H,31,32)/t13-,14-,15+,16+,19+,20-,21-,22-,23-/m0/s1

> <INCHI_KEY>
OCCSGWHBAQZQOW-ZUKDTQBBSA-N

> <FORMULA>
C23H28O12

> <MOLECULAR_WEIGHT>
496.4612

> <EXACT_MASS>
496.15807636

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
46.592460802522204

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,2'R,4R,4aR,5S,5'S,6R,8aS)-5-(carboxymethyl)-4a,8a-diformyl-5'-(furan-3-yl)-2',4,6-trihydroxy-2-(hydroxymethyl)-octahydro-2H-spiro[naphthalene-1,3'-oxolane]-5-carboxylic acid

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-2.2609832193333332

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.5336057092649105

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7177053089855154

> <JCHEM_PKA_STRONGEST_BASIC>
-2.606934189510979

> <JCHEM_POLAR_SURFACE_AREA>
212.02999999999997

> <JCHEM_REFRACTIVITY>
112.71949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,2'R,4R,4aR,5S,5'S,6R,8aS)-5-(carboxymethyl)-4a,8a-diformyl-5'-(furan-3-yl)-2',4,6-trihydroxy-2-(hydroxymethyl)-hexahydrospiro[naphthalene-1,3'-oxolane]-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038680
     RDKit          3D
Musabalbisiane A
 63 66  0  0  0  0  0  0  0  0999 V2000
    0.1783    2.3052   -1.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091    1.6884   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    0.2393   -0.5192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3558   -0.2197   -1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151    0.4720   -2.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023    0.9260   -1.7358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8063    0.6096   -2.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    0.5321   -0.2935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0954    1.6846    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307    2.2127    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1599    1.7545   -0.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9810    3.2973    0.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070   -0.4038   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6113   -0.3893    0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965   -1.3744   -1.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215   -0.1435    0.1883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3715    0.0442    1.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    1.0725    2.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5752   -1.6355    0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6441   -2.1243    0.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -2.4072    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821   -1.5537    0.9251 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9120   -2.5908    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   -3.5057    2.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -0.4062    0.0603 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9794    0.5930    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    1.2372   -0.2972 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2806    1.2104    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321    0.9820    1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3106    1.0704    0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4328    1.3376   -0.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    1.4309   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    0.5385   -1.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -0.7247   -1.0513 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2280   -1.3238   -0.5727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    2.3205    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    0.1831   -2.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   -1.2867   -2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -0.2886   -3.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    1.3072   -3.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238    2.0592   -1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828    1.1999   -3.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778    2.4812    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345    1.3113    1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159    4.1991    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167   -1.6531   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -0.7205    2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791   -1.9417   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -3.0562    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351   -3.1612   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148   -3.0399    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -1.2271    1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117   -2.1576    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -3.1892    0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130   -4.2728    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5079    1.3629    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876   -0.0470    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5719    2.3245   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477    0.7713    2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690    0.9351    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552    1.6499   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016   -1.3272   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0244   -1.1721   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  6
 13 14  2  0
 13 15  1  0
  8 16  1  0
 16 17  1  1
 17 18  2  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 27 33  1  0
 33 34  1  0
 34 35  1  0
 16  3  1  0
 34 25  1  0
 25  3  1  0
 32 28  2  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  1
  7 42  1  0
  9 43  1  0
  9 44  1  0
 12 45  1  0
 15 46  1  0
 17 47  1  0
 19 48  1  6
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  1
 23 53  1  0
 23 54  1  0
 24 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  6
 29 59  1  0
 30 60  1  0
 32 61  1  0
 34 62  1  6
 35 63  1  0
M  END

HEADER    PROTEIN                                 29-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JAN-13         0                                  
HETATM    1  C   UNK     0      -9.167 -15.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.500 -16.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.500 -17.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.167 -18.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.833 -17.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.833 -16.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.499 -18.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.166 -17.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.166 -16.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.499 -15.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.745 -14.715   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.269 -13.250   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.729 -13.250   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.254 -14.715   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.499 -20.240   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -7.906 -24.237   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -11.834 -18.700   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -9.240 -22.293   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.582 -25.022   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -11.353 -23.797   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -11.207 -25.330   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -12.754 -23.156   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -10.940 -20.570   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -10.900 -22.110   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -12.294 -19.836   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -9.116 -13.443   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -10.647 -13.270   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.789 -15.191   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.832 -17.160   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.498 -16.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.175 -12.004   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.945  -9.635   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -10.190 -10.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.715 -12.004   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.699 -10.540   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5   18   23                                             
CONECT    5    4    6    7   16                                             
CONECT    6    1   10    5   26                                             
CONECT    7    5    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   29                                                  
CONECT   10    6    9   11   14                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   31                                                  
CONECT   13   12   14                                                       
CONECT   14   13   10   28                                                  
CONECT   15    7                                                            
CONECT   16    5   19                                                       
CONECT   17    3                                                            
CONECT   18    4   20                                                       
CONECT   19   16                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    4   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    6   27                                                       
CONECT   27   26                                                            
CONECT   28   14                                                            
CONECT   29    9   30                                                       
CONECT   30   29                                                            
CONECT   31   12   34   35                                                  
CONECT   32   33   35                                                       
CONECT   33   32   34                                                       
CONECT   34   31   33                                                       
CONECT   35   31   32                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0038680
HETATM    1  O1  UNL     1       0.178   2.305  -1.725  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.009   1.688  -0.728  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.158   0.239  -0.519  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.356  -0.220  -1.978  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.515   0.472  -2.594  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.602   0.926  -1.736  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.806   0.610  -2.436  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.659   0.532  -0.293  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.095   1.685   0.601  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.431   2.213   0.279  1.00  0.00           C  
HETATM   11  O3  UNL     1      -5.160   1.754  -0.622  1.00  0.00           O  
HETATM   12  O4  UNL     1      -4.981   3.297   0.987  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.807  -0.404  -0.195  1.00  0.00           C  
HETATM   14  O5  UNL     1      -4.611  -0.389   0.762  1.00  0.00           O  
HETATM   15  O6  UNL     1      -4.097  -1.374  -1.141  1.00  0.00           O  
HETATM   16  C10 UNL     1      -1.421  -0.144   0.188  1.00  0.00           C  
HETATM   17  C11 UNL     1      -1.372   0.044   1.675  1.00  0.00           C  
HETATM   18  O7  UNL     1      -1.021   1.073   2.227  1.00  0.00           O  
HETATM   19  C12 UNL     1      -1.575  -1.635   0.011  1.00  0.00           C  
HETATM   20  O8  UNL     1      -2.644  -2.124   0.818  1.00  0.00           O  
HETATM   21  C13 UNL     1      -0.394  -2.407   0.525  1.00  0.00           C  
HETATM   22  C14 UNL     1       0.782  -1.554   0.925  1.00  0.00           C  
HETATM   23  C15 UNL     1       1.912  -2.591   1.053  1.00  0.00           C  
HETATM   24  O9  UNL     1       1.474  -3.506   2.055  1.00  0.00           O  
HETATM   25  C16 UNL     1       1.075  -0.406   0.060  1.00  0.00           C  
HETATM   26  C17 UNL     1       1.979   0.593   0.759  1.00  0.00           C  
HETATM   27  C18 UNL     1       2.836   1.237  -0.297  1.00  0.00           C  
HETATM   28  C19 UNL     1       4.281   1.210   0.030  1.00  0.00           C  
HETATM   29  C20 UNL     1       4.932   0.982   1.222  1.00  0.00           C  
HETATM   30  C21 UNL     1       6.311   1.070   0.990  1.00  0.00           C  
HETATM   31  O10 UNL     1       6.433   1.338  -0.279  1.00  0.00           O  
HETATM   32  C22 UNL     1       5.279   1.431  -0.891  1.00  0.00           C  
HETATM   33  O11 UNL     1       2.583   0.539  -1.452  1.00  0.00           O  
HETATM   34  C23 UNL     1       2.082  -0.725  -1.051  1.00  0.00           C  
HETATM   35  O12 UNL     1       3.228  -1.324  -0.573  1.00  0.00           O  
HETATM   36  H1  UNL     1      -0.072   2.320   0.120  1.00  0.00           H  
HETATM   37  H2  UNL     1       0.548   0.183  -2.530  1.00  0.00           H  
HETATM   38  H3  UNL     1      -0.303  -1.287  -2.102  1.00  0.00           H  
HETATM   39  H4  UNL     1      -1.887  -0.289  -3.360  1.00  0.00           H  
HETATM   40  H5  UNL     1      -1.208   1.307  -3.299  1.00  0.00           H  
HETATM   41  H6  UNL     1      -2.624   2.059  -1.738  1.00  0.00           H  
HETATM   42  H7  UNL     1      -3.883   1.200  -3.226  1.00  0.00           H  
HETATM   43  H8  UNL     1      -2.378   2.481   0.724  1.00  0.00           H  
HETATM   44  H9  UNL     1      -3.234   1.311   1.668  1.00  0.00           H  
HETATM   45  H10 UNL     1      -4.516   4.199   0.911  1.00  0.00           H  
HETATM   46  H11 UNL     1      -5.017  -1.653  -1.404  1.00  0.00           H  
HETATM   47  H12 UNL     1      -1.643  -0.720   2.396  1.00  0.00           H  
HETATM   48  H13 UNL     1      -1.879  -1.942  -1.009  1.00  0.00           H  
HETATM   49  H14 UNL     1      -2.518  -3.056   1.058  1.00  0.00           H  
HETATM   50  H15 UNL     1      -0.135  -3.161  -0.255  1.00  0.00           H  
HETATM   51  H16 UNL     1      -0.615  -3.040   1.411  1.00  0.00           H  
HETATM   52  H17 UNL     1       0.666  -1.227   1.983  1.00  0.00           H  
HETATM   53  H18 UNL     1       2.812  -2.158   1.533  1.00  0.00           H  
HETATM   54  H19 UNL     1       2.060  -3.189   0.166  1.00  0.00           H  
HETATM   55  H20 UNL     1       1.013  -4.273   1.652  1.00  0.00           H  
HETATM   56  H21 UNL     1       1.508   1.363   1.333  1.00  0.00           H  
HETATM   57  H22 UNL     1       2.688  -0.047   1.367  1.00  0.00           H  
HETATM   58  H23 UNL     1       2.572   2.325  -0.382  1.00  0.00           H  
HETATM   59  H24 UNL     1       4.448   0.771   2.168  1.00  0.00           H  
HETATM   60  H25 UNL     1       7.069   0.935   1.749  1.00  0.00           H  
HETATM   61  H26 UNL     1       5.155   1.650  -1.963  1.00  0.00           H  
HETATM   62  H27 UNL     1       1.702  -1.327  -1.853  1.00  0.00           H  
HETATM   63  H28 UNL     1       4.024  -1.172  -1.097  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   36
CONECT    3    4   16   25
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7    8   41
CONECT    7   42
CONECT    8    9   13   16
CONECT    9   10   43   44
CONECT   10   11   11   12
CONECT   12   45
CONECT   13   14   14   15
CONECT   15   46
CONECT   16   17   19
CONECT   17   18   18   47
CONECT   19   20   21   48
CONECT   20   49
CONECT   21   22   50   51
CONECT   22   23   25   52
CONECT   23   24   53   54
CONECT   24   55
CONECT   25   26   34
CONECT   26   27   56   57
CONECT   27   28   33   58
CONECT   28   29   32   32
CONECT   29   30   30   59
CONECT   30   31   60
CONECT   31   32
CONECT   32   61
CONECT   33   34
CONECT   34   35   62
CONECT   35   63
END

HMDB0038680
     RDKit          3D
Musabalbisiane A
 63 66  0  0  0  0  0  0  0  0999 V2000
    0.1783    2.3052   -1.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091    1.6884   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    0.2393   -0.5192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3558   -0.2197   -1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151    0.4720   -2.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023    0.9260   -1.7358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8063    0.6096   -2.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    0.5321   -0.2935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0954    1.6846    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307    2.2127    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1599    1.7545   -0.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9810    3.2973    0.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070   -0.4038   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6113   -0.3893    0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965   -1.3744   -1.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215   -0.1435    0.1883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3715    0.0442    1.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215    1.0725    2.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5752   -1.6355    0.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6441   -2.1243    0.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -2.4072    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821   -1.5537    0.9251 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9120   -2.5908    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   -3.5057    2.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -0.4062    0.0603 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9794    0.5930    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    1.2372   -0.2972 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2806    1.2104    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321    0.9820    1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3106    1.0704    0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4328    1.3376   -0.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    1.4309   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    0.5385   -1.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -0.7247   -1.0513 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2280   -1.3238   -0.5727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    2.3205    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    0.1831   -2.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   -1.2867   -2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -0.2886   -3.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    1.3072   -3.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238    2.0592   -1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828    1.1999   -3.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778    2.4812    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345    1.3113    1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159    4.1991    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167   -1.6531   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -0.7205    2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791   -1.9417   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -3.0562    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351   -3.1612   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148   -3.0399    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -1.2271    1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117   -2.1576    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -3.1892    0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130   -4.2728    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5079    1.3629    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876   -0.0470    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5719    2.3245   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477    0.7713    2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690    0.9351    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552    1.6499   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016   -1.3272   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0244   -1.1721   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  6
 13 14  2  0
 13 15  1  0
  8 16  1  0
 16 17  1  1
 17 18  2  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 27 33  1  0
 33 34  1  0
 34 35  1  0
 16  3  1  0
 34 25  1  0
 25  3  1  0
 32 28  2  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  1
  7 42  1  0
  9 43  1  0
  9 44  1  0
 12 45  1  0
 15 46  1  0
 17 47  1  0
 19 48  1  6
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  1
 23 53  1  0
 23 54  1  0
 24 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  6
 29 59  1  0
 30 60  1  0
 32 61  1  0
 34 62  1  6
 35 63  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(1R,2R,2'r,4R,4AR,5S,5's,6R,8as)-5-(carboxymethyl)-4a,8a-diformyl-5'-(furan-3-yl)-2',4,6-trihydroxy-2-(hydroxymethyl)-octahydro-2H-spiro[naphthalene-1,3'-oxolane]-5-carboxylate	HMDB

Chemical Formula

C₂₃H₂₈O₁₂

Average Molecular Weight

496.4612

Monoisotopic Molecular Weight

496.15807636

IUPAC Name

(1R,2R,2'R,4R,4aR,5S,5'S,6R,8aS)-5-(carboxymethyl)-4a,8a-diformyl-5'-(furan-3-yl)-2',4,6-trihydroxy-2-(hydroxymethyl)-octahydro-2H-spiro[naphthalene-1,3'-oxolane]-5-carboxylic acid

Traditional Name

(1R,2R,2'R,4R,4aR,5S,5'S,6R,8aS)-5-(carboxymethyl)-4a,8a-diformyl-5'-(furan-3-yl)-2',4,6-trihydroxy-2-(hydroxymethyl)-hexahydrospiro[naphthalene-1,3'-oxolane]-5-carboxylic acid

CAS Registry Number

143183-61-3

SMILES

OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@@](CC(O)=O)([C@H](O)CC[C@]2(C=O)[C@@]11C[C@H](O[C@H]1O)C1=COC=C1)C(O)=O

InChI Identifier

InChI=1S/C23H28O12/c24-8-13-5-16(28)23(11-26)20(10-25,3-1-15(27)22(23,18(31)32)7-17(29)30)21(13)6-14(35-19(21)33)12-2-4-34-9-12/h2,4,9-11,13-16,19,24,27-28,33H,1,3,5-8H2,(H,29,30)(H,31,32)/t13-,14-,15+,16+,19+,20-,21-,22-,23-/m0/s1

InChI Key

OCCSGWHBAQZQOW-ZUKDTQBBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Cyclic alcohol
Heteroaromatic compound
Furan
Tetrahydrofuran
Hemiacetal
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Aldehyde
Alcohol
Organic oxygen compound
Primary alcohol
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038680)

Source

Endogenous

Endogenous (HMDB: HMDB0038680)

Plant

Plant (HMDB: HMDB0038680)

Animal

Animal (HMDB: HMDB0038680)

Exogenous

Food

Food (HMDB: HMDB0038680)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0038680)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038680)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038680)

Lipid metabolism pathway (HMDB: HMDB0038680)

Cellular process

Cell signaling (HMDB: HMDB0038680)

Biochemical process

Lipid transport (HMDB: HMDB0038680)

Role

Biological role

Energy source (HMDB: HMDB0038680)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038680)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	74 - 76 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	992500 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	38.8 g/L	ALOGPS
logP	-0.95	ALOGPS
logP	-2.3	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.72	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	212.03 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	112.72 m³·mol⁻¹	ChemAxon
Polarizability	46.59 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
DarkChem	[M+H]+	211.522	31661259
DarkChem	[M-H]-	201.774	31661259
DeepCCS	[M-2H]-	223.245	30932474
DeepCCS	[M+Na]+	197.092	30932474
AllCCS	[M+H]+	208.7	32859911
AllCCS	[M+H-H2O]+	206.9	32859911
AllCCS	[M+NH4]+	210.4	32859911
AllCCS	[M+Na]+	210.9	32859911
AllCCS	[M-H]-	212.6	32859911
AllCCS	[M+Na-2H]-	213.1	32859911
AllCCS	[M+HCOO]-	213.9	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.	3.1 minutes	32390414
Predicted by Siyang on May 30, 2022	10.9691 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.25 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	161.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1527.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	184.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	124.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	160.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	88.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	286.9 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	409.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	302.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	696.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	332.8 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	1201.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	272.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	289.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	344.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	209.9 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	199.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Musabalbisiane A	OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@@](CC(O)=O)([C@H](O)CC[C@]2(C=O)[C@@]11C[C@H](O[C@H]1O)C1=COC=C1)C(O)=O	4189.9	Standard polar	33892256
Musabalbisiane A	OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@@](CC(O)=O)([C@H](O)CC[C@]2(C=O)[C@@]11C[C@H](O[C@H]1O)C1=COC=C1)C(O)=O	3354.0	Standard non polar	33892256
Musabalbisiane A	OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@@](CC(O)=O)([C@H](O)CC[C@]2(C=O)[C@@]11C[C@H](O[C@H]1O)C1=COC=C1)C(O)=O	4065.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Musabalbisiane A,1TMS,isomer #1	C[Si](C)(C)OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@](CC(=O)O)(C(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O	3938.8	Semi standard non polar	33892256
Musabalbisiane A,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1C[C@@H](CO)[C@]2(C[C@@H](C3=COC=C3)O[C@H]2O)[C@@]2(C=O)CC[C@@H](O)[C@@](CC(=O)O)(C(=O)O)[C@@]12C=O	3990.2	Semi standard non polar	33892256
Musabalbisiane A,1TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@@]1(C(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O)[C@H](CO)C[C@@H](O)[C@]12C=O	3948.5	Semi standard non polar	33892256
Musabalbisiane A,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O)[C@H](CO)C[C@@H](O)[C@]2(C=O)[C@]1(CC(=O)O)C(=O)O	3960.9	Semi standard non polar	33892256
Musabalbisiane A,1TMS,isomer #5	C[Si](C)(C)O[C@@H]1O[C@H](C2=COC=C2)C[C@]12[C@H](CO)C[C@@H](O)[C@]1(C=O)[C@](CC(=O)O)(C(=O)O)[C@H](O)CC[C@]21C=O	4010.7	Semi standard non polar	33892256
Musabalbisiane A,1TMS,isomer #6	C[Si](C)(C)OC(=O)[C@]1(CC(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O)[C@H](CO)C[C@@H](O)[C@]12C=O	3916.9	Semi standard non polar	33892256
Musabalbisiane A,2TMS,isomer #1	C[Si](C)(C)OC[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(C=O)[C@](CC(=O)O)(C(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O	3884.1	Semi standard non polar	33892256
Musabalbisiane A,2TMS,isomer #10	C[Si](C)(C)OC(=O)C[C@@]1(C(=O)O[Si](C)(C)C)[C@H](O)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O)[C@H](CO)C[C@@H](O)[C@]12C=O	3843.9	Semi standard non polar	33892256
Musabalbisiane A,2TMS,isomer #11	C[Si](C)(C)OC(=O)C[C@@]1(C(=O)O)[C@H](O[Si](C)(C)C)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O)[C@H](CO)C[C@@H](O)[C@]12C=O	3869.4	Semi standard non polar	33892256
Musabalbisiane A,2TMS,isomer #12	C[Si](C)(C)OC(=O)C[C@@]1(C(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O[Si](C)(C)C)[C@H](CO)C[C@@H](O)[C@]12C=O	3901.0	Semi standard non polar	33892256
Musabalbisiane A,2TMS,isomer #13	C[Si](C)(C)O[C@@H]1O[C@H](C2=COC=C2)C[C@]12[C@H](CO)C[C@@H](O)[C@]1(C=O)[C@](CC(=O)O)(C(=O)O)[C@H](O[Si](C)(C)C)CC[C@]21C=O	3921.8	Semi standard non polar	33892256
Musabalbisiane A,2TMS,isomer #14	C[Si](C)(C)OC(=O)[C@]1(CC(=O)O)[C@H](O[Si](C)(C)C)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O)[C@H](CO)C[C@@H](O)[C@]12C=O	3855.5	Semi standard non polar	33892256
Musabalbisiane A,2TMS,isomer #15	C[Si](C)(C)OC(=O)[C@]1(CC(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O[Si](C)(C)C)[C@H](CO)C[C@@H](O)[C@]12C=O	3872.4	Semi standard non polar	33892256
Musabalbisiane A,2TMS,isomer #2	C[Si](C)(C)OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@](CC(=O)O[Si](C)(C)C)(C(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O	3860.4	Semi standard non polar	33892256
Musabalbisiane A,2TMS,isomer #3	C[Si](C)(C)OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@](CC(=O)O)(C(=O)O[Si](C)(C)C)[C@H](O)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O	3827.7	Semi standard non polar	33892256
Musabalbisiane A,2TMS,isomer #4	C[Si](C)(C)OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@](CC(=O)O)(C(=O)O)[C@H](O[Si](C)(C)C)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O	3867.7	Semi standard non polar	33892256
Musabalbisiane A,2TMS,isomer #5	C[Si](C)(C)OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@](CC(=O)O)(C(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O[Si](C)(C)C	3901.5	Semi standard non polar	33892256
Musabalbisiane A,2TMS,isomer #6	C[Si](C)(C)O[C@@H]1O[C@H](C2=COC=C2)C[C@]12[C@H](CO)C[C@@H](O[Si](C)(C)C)[C@]1(C=O)[C@](CC(=O)O)(C(=O)O)[C@H](O)CC[C@]21C=O	3945.6	Semi standard non polar	33892256
Musabalbisiane A,2TMS,isomer #7	C[Si](C)(C)O[C@@H]1CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O)[C@H](CO)C[C@@H](O[Si](C)(C)C)[C@]2(C=O)[C@]1(CC(=O)O)C(=O)O	3909.4	Semi standard non polar	33892256
Musabalbisiane A,2TMS,isomer #8	C[Si](C)(C)OC(=O)C[C@@]1(C(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O)[C@H](CO)C[C@@H](O[Si](C)(C)C)[C@]12C=O	3896.5	Semi standard non polar	33892256
Musabalbisiane A,2TMS,isomer #9	C[Si](C)(C)OC(=O)[C@]1(CC(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O)[C@H](CO)C[C@@H](O[Si](C)(C)C)[C@]12C=O	3860.7	Semi standard non polar	33892256
Musabalbisiane A,3TMS,isomer #1	C[Si](C)(C)OC[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(C=O)[C@](CC(=O)O[Si](C)(C)C)(C(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O	3804.8	Semi standard non polar	33892256
Musabalbisiane A,3TMS,isomer #10	C[Si](C)(C)OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@](CC(=O)O)(C(=O)O)[C@H](O[Si](C)(C)C)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O[Si](C)(C)C	3847.7	Semi standard non polar	33892256
Musabalbisiane A,3TMS,isomer #11	C[Si](C)(C)OC(=O)C[C@@]1(C(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O[Si](C)(C)C)[C@H](CO)C[C@@H](O[Si](C)(C)C)[C@]12C=O	3850.7	Semi standard non polar	33892256
Musabalbisiane A,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@]1(CC(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O[Si](C)(C)C)[C@H](CO)C[C@@H](O[Si](C)(C)C)[C@]12C=O	3831.3	Semi standard non polar	33892256
Musabalbisiane A,3TMS,isomer #13	C[Si](C)(C)O[C@@H]1O[C@H](C2=COC=C2)C[C@]12[C@H](CO)C[C@@H](O[Si](C)(C)C)[C@]1(C=O)[C@](CC(=O)O)(C(=O)O)[C@H](O[Si](C)(C)C)CC[C@]21C=O	3872.3	Semi standard non polar	33892256
Musabalbisiane A,3TMS,isomer #14	C[Si](C)(C)OC(=O)C[C@@]1(C(=O)O)[C@H](O[Si](C)(C)C)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O)[C@H](CO)C[C@@H](O[Si](C)(C)C)[C@]12C=O	3819.0	Semi standard non polar	33892256
Musabalbisiane A,3TMS,isomer #15	C[Si](C)(C)OC(=O)[C@]1(CC(=O)O)[C@H](O[Si](C)(C)C)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O)[C@H](CO)C[C@@H](O[Si](C)(C)C)[C@]12C=O	3816.7	Semi standard non polar	33892256
Musabalbisiane A,3TMS,isomer #16	C[Si](C)(C)OC(=O)C[C@@]1(C(=O)O[Si](C)(C)C)[C@H](O)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O)[C@H](CO)C[C@@H](O[Si](C)(C)C)[C@]12C=O	3795.3	Semi standard non polar	33892256
Musabalbisiane A,3TMS,isomer #17	C[Si](C)(C)OC(=O)C[C@@]1(C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O)[C@H](CO)C[C@@H](O)[C@]12C=O	3795.5	Semi standard non polar	33892256
Musabalbisiane A,3TMS,isomer #18	C[Si](C)(C)OC(=O)C[C@@]1(C(=O)O[Si](C)(C)C)[C@H](O)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O[Si](C)(C)C)[C@H](CO)C[C@@H](O)[C@]12C=O	3806.9	Semi standard non polar	33892256
Musabalbisiane A,3TMS,isomer #19	C[Si](C)(C)OC(=O)C[C@@]1(C(=O)O)[C@H](O[Si](C)(C)C)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O[Si](C)(C)C)[C@H](CO)C[C@@H](O)[C@]12C=O	3832.0	Semi standard non polar	33892256
Musabalbisiane A,3TMS,isomer #2	C[Si](C)(C)OC[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(C=O)[C@](CC(=O)O)(C(=O)O[Si](C)(C)C)[C@H](O)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O	3789.6	Semi standard non polar	33892256
Musabalbisiane A,3TMS,isomer #20	C[Si](C)(C)OC(=O)[C@]1(CC(=O)O)[C@H](O[Si](C)(C)C)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O[Si](C)(C)C)[C@H](CO)C[C@@H](O)[C@]12C=O	3831.5	Semi standard non polar	33892256
Musabalbisiane A,3TMS,isomer #3	C[Si](C)(C)OC[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(C=O)[C@](CC(=O)O)(C(=O)O)[C@H](O[Si](C)(C)C)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O	3823.4	Semi standard non polar	33892256
Musabalbisiane A,3TMS,isomer #4	C[Si](C)(C)OC[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(C=O)[C@](CC(=O)O)(C(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O[Si](C)(C)C	3860.9	Semi standard non polar	33892256
Musabalbisiane A,3TMS,isomer #5	C[Si](C)(C)OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@](CC(=O)O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)[C@H](O)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O	3777.0	Semi standard non polar	33892256
Musabalbisiane A,3TMS,isomer #6	C[Si](C)(C)OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@](CC(=O)O[Si](C)(C)C)(C(=O)O)[C@H](O[Si](C)(C)C)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O	3799.5	Semi standard non polar	33892256
Musabalbisiane A,3TMS,isomer #7	C[Si](C)(C)OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@](CC(=O)O[Si](C)(C)C)(C(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O[Si](C)(C)C	3825.2	Semi standard non polar	33892256
Musabalbisiane A,3TMS,isomer #8	C[Si](C)(C)OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@](CC(=O)O)(C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O	3799.7	Semi standard non polar	33892256
Musabalbisiane A,3TMS,isomer #9	C[Si](C)(C)OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@](CC(=O)O)(C(=O)O[Si](C)(C)C)[C@H](O)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O[Si](C)(C)C	3809.6	Semi standard non polar	33892256
Musabalbisiane A,4TMS,isomer #1	C[Si](C)(C)OC[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(C=O)[C@](CC(=O)O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)[C@H](O)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O	3742.5	Semi standard non polar	33892256
Musabalbisiane A,4TMS,isomer #10	C[Si](C)(C)OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@](CC(=O)O)(C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O[Si](C)(C)C	3785.9	Semi standard non polar	33892256
Musabalbisiane A,4TMS,isomer #11	C[Si](C)(C)OC(=O)C[C@@]1(C(=O)O[Si](C)(C)C)[C@H](O)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O[Si](C)(C)C)[C@H](CO)C[C@@H](O[Si](C)(C)C)[C@]12C=O	3770.0	Semi standard non polar	33892256
Musabalbisiane A,4TMS,isomer #12	C[Si](C)(C)OC(=O)C[C@@]1(C(=O)O)[C@H](O[Si](C)(C)C)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O[Si](C)(C)C)[C@H](CO)C[C@@H](O[Si](C)(C)C)[C@]12C=O	3796.2	Semi standard non polar	33892256
Musabalbisiane A,4TMS,isomer #13	C[Si](C)(C)OC(=O)[C@]1(CC(=O)O)[C@H](O[Si](C)(C)C)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O[Si](C)(C)C)[C@H](CO)C[C@@H](O[Si](C)(C)C)[C@]12C=O	3800.2	Semi standard non polar	33892256
Musabalbisiane A,4TMS,isomer #14	C[Si](C)(C)OC(=O)C[C@@]1(C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O)[C@H](CO)C[C@@H](O[Si](C)(C)C)[C@]12C=O	3759.1	Semi standard non polar	33892256
Musabalbisiane A,4TMS,isomer #15	C[Si](C)(C)OC(=O)C[C@@]1(C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O[Si](C)(C)C)[C@H](CO)C[C@@H](O)[C@]12C=O	3765.9	Semi standard non polar	33892256
Musabalbisiane A,4TMS,isomer #2	C[Si](C)(C)OC[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(C=O)[C@](CC(=O)O[Si](C)(C)C)(C(=O)O)[C@H](O[Si](C)(C)C)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O	3763.7	Semi standard non polar	33892256
Musabalbisiane A,4TMS,isomer #3	C[Si](C)(C)OC[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(C=O)[C@](CC(=O)O[Si](C)(C)C)(C(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O[Si](C)(C)C	3786.9	Semi standard non polar	33892256
Musabalbisiane A,4TMS,isomer #4	C[Si](C)(C)OC[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(C=O)[C@](CC(=O)O)(C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O	3767.2	Semi standard non polar	33892256
Musabalbisiane A,4TMS,isomer #5	C[Si](C)(C)OC[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(C=O)[C@](CC(=O)O)(C(=O)O[Si](C)(C)C)[C@H](O)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O[Si](C)(C)C	3780.2	Semi standard non polar	33892256
Musabalbisiane A,4TMS,isomer #6	C[Si](C)(C)OC[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(C=O)[C@](CC(=O)O)(C(=O)O)[C@H](O[Si](C)(C)C)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O[Si](C)(C)C	3823.8	Semi standard non polar	33892256
Musabalbisiane A,4TMS,isomer #7	C[Si](C)(C)OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@](CC(=O)O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O	3748.9	Semi standard non polar	33892256
Musabalbisiane A,4TMS,isomer #8	C[Si](C)(C)OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@](CC(=O)O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)[C@H](O)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O[Si](C)(C)C	3759.7	Semi standard non polar	33892256
Musabalbisiane A,4TMS,isomer #9	C[Si](C)(C)OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@](CC(=O)O[Si](C)(C)C)(C(=O)O)[C@H](O[Si](C)(C)C)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O[Si](C)(C)C	3780.3	Semi standard non polar	33892256
Musabalbisiane A,5TMS,isomer #1	C[Si](C)(C)OC[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(C=O)[C@](CC(=O)O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O	3730.9	Semi standard non polar	33892256
Musabalbisiane A,5TMS,isomer #2	C[Si](C)(C)OC[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(C=O)[C@](CC(=O)O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)[C@H](O)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O[Si](C)(C)C	3738.2	Semi standard non polar	33892256
Musabalbisiane A,5TMS,isomer #3	C[Si](C)(C)OC[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(C=O)[C@](CC(=O)O[Si](C)(C)C)(C(=O)O)[C@H](O[Si](C)(C)C)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O[Si](C)(C)C	3759.2	Semi standard non polar	33892256
Musabalbisiane A,5TMS,isomer #4	C[Si](C)(C)OC[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(C=O)[C@](CC(=O)O)(C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O[Si](C)(C)C	3766.4	Semi standard non polar	33892256
Musabalbisiane A,5TMS,isomer #5	C[Si](C)(C)OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@](CC(=O)O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O[Si](C)(C)C	3739.8	Semi standard non polar	33892256
Musabalbisiane A,5TMS,isomer #6	C[Si](C)(C)OC(=O)C[C@@]1(C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O[Si](C)(C)C)[C@H](CO)C[C@@H](O[Si](C)(C)C)[C@]12C=O	3747.1	Semi standard non polar	33892256
Musabalbisiane A,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@](CC(=O)O)(C(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O	4175.0	Semi standard non polar	33892256
Musabalbisiane A,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](CO)[C@]2(C[C@@H](C3=COC=C3)O[C@H]2O)[C@@]2(C=O)CC[C@@H](O)[C@@](CC(=O)O)(C(=O)O)[C@@]12C=O	4191.3	Semi standard non polar	33892256
Musabalbisiane A,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[C@@]1(C(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O)[C@H](CO)C[C@@H](O)[C@]12C=O	4211.7	Semi standard non polar	33892256
Musabalbisiane A,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O)[C@H](CO)C[C@@H](O)[C@]2(C=O)[C@]1(CC(=O)O)C(=O)O	4170.9	Semi standard non polar	33892256
Musabalbisiane A,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](C2=COC=C2)C[C@]12[C@H](CO)C[C@@H](O)[C@]1(C=O)[C@](CC(=O)O)(C(=O)O)[C@H](O)CC[C@]21C=O	4210.4	Semi standard non polar	33892256
Musabalbisiane A,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(CC(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O)[C@H](CO)C[C@@H](O)[C@]12C=O	4173.4	Semi standard non polar	33892256
Musabalbisiane A,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C=O)[C@](CC(=O)O)(C(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O	4328.9	Semi standard non polar	33892256
Musabalbisiane A,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C[C@@]1(C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O)[C@H](CO)C[C@@H](O)[C@]12C=O	4332.9	Semi standard non polar	33892256
Musabalbisiane A,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C[C@@]1(C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O)[C@H](CO)C[C@@H](O)[C@]12C=O	4344.5	Semi standard non polar	33892256
Musabalbisiane A,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C[C@@]1(C(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](CO)C[C@@H](O)[C@]12C=O	4362.4	Semi standard non polar	33892256
Musabalbisiane A,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](C2=COC=C2)C[C@]12[C@H](CO)C[C@@H](O)[C@]1(C=O)[C@](CC(=O)O)(C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]21C=O	4341.8	Semi standard non polar	33892256
Musabalbisiane A,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(CC(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O)[C@H](CO)C[C@@H](O)[C@]12C=O	4337.5	Semi standard non polar	33892256
Musabalbisiane A,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(CC(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](CO)C[C@@H](O)[C@]12C=O	4336.9	Semi standard non polar	33892256
Musabalbisiane A,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@](CC(=O)O[Si](C)(C)C(C)(C)C)(C(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O	4353.1	Semi standard non polar	33892256
Musabalbisiane A,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@](CC(=O)O)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O	4321.2	Semi standard non polar	33892256
Musabalbisiane A,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@](CC(=O)O)(C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O	4328.7	Semi standard non polar	33892256
Musabalbisiane A,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@](CC(=O)O)(C(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O[Si](C)(C)C(C)(C)C	4360.9	Semi standard non polar	33892256
Musabalbisiane A,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](C2=COC=C2)C[C@]12[C@H](CO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(C=O)[C@](CC(=O)O)(C(=O)O)[C@H](O)CC[C@]21C=O	4348.5	Semi standard non polar	33892256
Musabalbisiane A,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O)[C@H](CO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C=O)[C@]1(CC(=O)O)C(=O)O	4313.0	Semi standard non polar	33892256
Musabalbisiane A,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C[C@@]1(C(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O)[C@H](CO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]12C=O	4351.9	Semi standard non polar	33892256
Musabalbisiane A,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(CC(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O)[C@H](CO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]12C=O	4315.3	Semi standard non polar	33892256
Musabalbisiane A,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C=O)[C@](CC(=O)O[Si](C)(C)C(C)(C)C)(C(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O	4481.7	Semi standard non polar	33892256
Musabalbisiane A,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@](CC(=O)O)(C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O[Si](C)(C)C(C)(C)C	4496.1	Semi standard non polar	33892256
Musabalbisiane A,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C[C@@]1(C(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](CO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]12C=O	4495.8	Semi standard non polar	33892256
Musabalbisiane A,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(CC(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](CO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]12C=O	4478.2	Semi standard non polar	33892256
Musabalbisiane A,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](C2=COC=C2)C[C@]12[C@H](CO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(C=O)[C@](CC(=O)O)(C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]21C=O	4487.7	Semi standard non polar	33892256
Musabalbisiane A,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C[C@@]1(C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O)[C@H](CO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]12C=O	4472.9	Semi standard non polar	33892256
Musabalbisiane A,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(CC(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O)[C@H](CO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]12C=O	4475.7	Semi standard non polar	33892256
Musabalbisiane A,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C[C@@]1(C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O)[C@H](CO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]12C=O	4462.7	Semi standard non polar	33892256
Musabalbisiane A,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C[C@@]1(C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O)[C@H](CO)C[C@@H](O)[C@]12C=O	4484.6	Semi standard non polar	33892256
Musabalbisiane A,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C[C@@]1(C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](CO)C[C@@H](O)[C@]12C=O	4477.7	Semi standard non polar	33892256
Musabalbisiane A,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C[C@@]1(C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](CO)C[C@@H](O)[C@]12C=O	4494.7	Semi standard non polar	33892256
Musabalbisiane A,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C=O)[C@](CC(=O)O)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O	4460.3	Semi standard non polar	33892256
Musabalbisiane A,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)[C@]1(CC(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C=O)[C@@]3(C[C@@H](C4=COC=C4)O[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](CO)C[C@@H](O)[C@]12C=O	4498.9	Semi standard non polar	33892256
Musabalbisiane A,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C=O)[C@](CC(=O)O)(C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O	4469.0	Semi standard non polar	33892256
Musabalbisiane A,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C=O)[C@](CC(=O)O)(C(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O[Si](C)(C)C(C)(C)C	4503.0	Semi standard non polar	33892256
Musabalbisiane A,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@](CC(=O)O[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O	4479.2	Semi standard non polar	33892256
Musabalbisiane A,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@](CC(=O)O[Si](C)(C)C(C)(C)C)(C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O	4489.6	Semi standard non polar	33892256
Musabalbisiane A,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@](CC(=O)O[Si](C)(C)C(C)(C)C)(C(=O)O)[C@H](O)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O[Si](C)(C)C(C)(C)C	4508.8	Semi standard non polar	33892256
Musabalbisiane A,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@](CC(=O)O)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O	4485.7	Semi standard non polar	33892256
Musabalbisiane A,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@](CC(=O)O)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@]2(C=O)[C@@]12C[C@@H](C1=COC=C1)O[C@H]2O[Si](C)(C)C(C)(C)C	4488.7	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 - Musabalbisiane A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0170-0053900000-93994d3371b83c06b37c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Musabalbisiane A GC-MS (2 TMS) - 70eV, Positive	splash10-0201-3112179000-100b9f139ec8b7a832b6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Musabalbisiane A GC-MS (Non-derivatized) - 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 - Musabalbisiane A 10V, Positive-QTOF	splash10-03fr-0000900000-1dd8551dc6b860b8f0da	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musabalbisiane A 20V, Positive-QTOF	splash10-03yi-0000900000-a1c3d43b677e5000bac7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musabalbisiane A 40V, Positive-QTOF	splash10-001r-8009600000-99b70d04f7f16fff7b25	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musabalbisiane A 10V, Negative-QTOF	splash10-0f9t-0000900000-e43ae6c780aaf63307c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musabalbisiane A 20V, Negative-QTOF	splash10-00lr-1000900000-05733d0eb31b65110105	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musabalbisiane A 40V, Negative-QTOF	splash10-0a4i-9000500000-1e03f7ffdb034fe57b34	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musabalbisiane A 10V, Negative-QTOF	splash10-0ab9-0000900000-e3c547d694a2ba7b38f4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musabalbisiane A 20V, Negative-QTOF	splash10-0a4i-1000900000-f71f82c98445ae031478	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musabalbisiane A 40V, Negative-QTOF	splash10-0006-9000400000-9deb2d150ce324a562a9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musabalbisiane A 10V, Positive-QTOF	splash10-0pvs-0000900000-583347a86c43fa815e04	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musabalbisiane A 20V, Positive-QTOF	splash10-0zfr-0000900000-b5b710a5fa47f39f6ae3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Musabalbisiane A 40V, Positive-QTOF	splash10-00kb-5112900000-5760751b5f7fcc78c5ec	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)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018084

KNApSAcK ID

C00057063

Chemspider ID

30777286

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752422

PDB ID

Not Available

ChEBI ID

169153

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1870481

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Musabalbisiane A (HMDB0038680)

MOL for HMDB0038680 (Musabalbisiane A)

3D MOL for HMDB0038680 (Musabalbisiane A)

3D SDF for HMDB0038680 (Musabalbisiane A)

3D-SDF for HMDB0038680 (Musabalbisiane A)

PDB for HMDB0038680 (Musabalbisiane A)

3D PDB for HMDB0038680 (Musabalbisiane A)

SMILES for HMDB0038680 (Musabalbisiane A)

INCHI for HMDB0038680 (Musabalbisiane A)

Structure for HMDB0038680 (Musabalbisiane A)

3D Structure for HMDB0038680 (Musabalbisiane A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra