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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 15:12:17 UTC

Update Date

2022-03-07 02:49:17 UTC

HMDB ID

HMDB0002895

Secondary Accession Numbers

HMDB0006656
HMDB02895
HMDB06656

Metabolite Identification

Common Name

Sennidin B

Description

Sennidin B belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. Based on a literature review very few articles have been published on Sennidin B.

Structure

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


  Mrv0541 02231219362D          

 42 47  0  0  1  0            999 V2000
   14.7757   -7.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7757  -13.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3907   -7.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1606  -13.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1606   -7.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3907  -13.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2920   -9.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2594  -11.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9826  -11.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5688  -10.2924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7757  -10.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7757  -11.1036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0897   -9.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617  -11.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617   -9.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0897  -11.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0897   -9.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617  -12.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617   -9.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0897  -12.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7757   -8.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7757  -12.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3816  -10.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1697  -11.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1697  -10.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3816  -11.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3816   -8.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1697  -12.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1697   -8.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3816  -12.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6639   -9.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8874  -11.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8874   -9.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6639  -11.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6639   -9.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8874  -12.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8874   -9.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6639  -12.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9795  -10.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5718  -11.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5927  -10.7208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1139  -10.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 22  2  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 39  2  0  0  0  0
 10 40  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 15 25  1  0  0  0  0
 16 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 21  1  0  0  0  0
 17 27  1  0  0  0  0
 18 22  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 23 31  2  0  0  0  0
 24 32  2  0  0  0  0
 25 33  2  0  0  0  0
 26 34  2  0  0  0  0
 27 35  2  0  0  0  0
 28 36  2  0  0  0  0
 29 37  2  0  0  0  0
 30 38  2  0  0  0  0
 31 35  1  0  0  0  0
 31 39  1  0  0  0  0
 32 36  1  0  0  0  0
 32 40  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 11 41  1  1  0  0  0
 12 42  1  6  0  0  0
M  END

HMDB0002895
     RDKit          3D
Sennidin B
 58 63  0  0  0  0  0  0  0  0999 V2000
   -0.3798   -1.0700   -4.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426   -1.2437   -3.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884   -1.8857   -4.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301   -0.7993   -2.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643   -1.0033   -2.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -0.5436   -1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7727   -0.7531   -1.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780    0.1068   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    0.3048   -0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -0.1656   -1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687    0.9425    0.4253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7941    0.1652    0.7538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5669   -1.2084    1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857   -1.5939    2.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352   -2.9023    2.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713   -3.8877    1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497   -3.5660    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909   -4.6346    0.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -2.2307    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459   -1.9697   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -2.8617   -0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641   -0.5647   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239   -0.2920   -1.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580   -1.2153   -2.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644    1.0432   -1.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413    2.0278   -1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730    3.4515   -1.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    4.3708   -0.9373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244    3.7651   -2.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    1.7453   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200    0.4112   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185    1.5466    1.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645    2.2758    2.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    2.8167    3.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004    2.6527    3.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054    1.9139    2.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    1.7748    3.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626    1.3774    1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963    0.6401    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001    0.4587    1.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882   -2.6447   -4.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966   -1.4970   -3.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277   -0.5752   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477   -0.0012   -1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566    1.8605   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193    0.6621    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -0.8493    2.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983   -3.1333    3.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270   -4.9313    2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708   -4.8129   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4994   -2.1601   -2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8900    1.2883   -2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2168    4.6283   -2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283    2.4987    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946    2.4818    2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    3.4036    4.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    3.0636    4.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241    1.3188    2.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 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  2  0
 27 29  1  0
 26 30  1  0
 30 31  2  0
 11 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  2  0
 10  4  1  0
 31 12  1  0
 38 32  1  0
 39  8  1  0
 19 13  1  0
 31 22  1  0
  3 41  1  0
  5 42  1  0
  7 43  1  0
 10 44  1  0
 11 45  1  6
 12 46  1  1
 14 47  1  0
 15 48  1  0
 16 49  1  0
 18 50  1  0
 24 51  1  0
 25 52  1  0
 29 53  1  0
 30 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 37 58  1  0
M  END


  Mrv0541 02231219362D          

 42 47  0  0  1  0            999 V2000
   14.7757   -7.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7757  -13.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3907   -7.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1606  -13.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1606   -7.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3907  -13.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2920   -9.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2594  -11.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9826  -11.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5688  -10.2924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7757  -10.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7757  -11.1036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0897   -9.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617  -11.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617   -9.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0897  -11.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0897   -9.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617  -12.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617   -9.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0897  -12.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7757   -8.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7757  -12.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3816  -10.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1697  -11.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1697  -10.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3816  -11.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3816   -8.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1697  -12.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1697   -8.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3816  -12.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6639   -9.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8874  -11.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8874   -9.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6639  -11.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6639   -9.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8874  -12.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8874   -9.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6639  -12.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9795  -10.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5718  -11.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5927  -10.7208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1139  -10.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 22  2  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 39  2  0  0  0  0
 10 40  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 15 25  1  0  0  0  0
 16 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 21  1  0  0  0  0
 17 27  1  0  0  0  0
 18 22  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 23 31  2  0  0  0  0
 24 32  2  0  0  0  0
 25 33  2  0  0  0  0
 26 34  2  0  0  0  0
 27 35  2  0  0  0  0
 28 36  2  0  0  0  0
 29 37  2  0  0  0  0
 30 38  2  0  0  0  0
 31 35  1  0  0  0  0
 31 39  1  0  0  0  0
 32 36  1  0  0  0  0
 32 40  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 11 41  1  1  0  0  0
 12 42  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0002895

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O)[C@]1([H])C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H18O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,21-22,31-34H,(H,37,38)(H,39,40)/t21-,22+

> <INCHI_KEY>
JPMRHWLJLNKRTJ-SZPZYZBQSA-N

> <FORMULA>
C30H18O10

> <MOLECULAR_WEIGHT>
538.4579

> <EXACT_MASS>
538.089996796

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
50.646031057398446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9S)-9-[(9R)-2-carboxy-4,5-dihydroxy-10-oxo-9,10-dihydroanthracen-9-yl]-4,5-dihydroxy-10-oxo-9,10-dihydroanthracene-2-carboxylic acid

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
7.024373617999999

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8288956959234524

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2268358704583053

> <JCHEM_PKA_STRONGEST_BASIC>
-4.417336350938641

> <JCHEM_POLAR_SURFACE_AREA>
189.66

> <JCHEM_REFRACTIVITY>
141.15439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sennidin B

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002895
     RDKit          3D
Sennidin B
 58 63  0  0  0  0  0  0  0  0999 V2000
   -0.3798   -1.0700   -4.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426   -1.2437   -3.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884   -1.8857   -4.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301   -0.7993   -2.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643   -1.0033   -2.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -0.5436   -1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7727   -0.7531   -1.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780    0.1068   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    0.3048   -0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -0.1656   -1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687    0.9425    0.4253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7941    0.1652    0.7538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5669   -1.2084    1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857   -1.5939    2.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352   -2.9023    2.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713   -3.8877    1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497   -3.5660    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909   -4.6346    0.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -2.2307    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459   -1.9697   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -2.8617   -0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641   -0.5647   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239   -0.2920   -1.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580   -1.2153   -2.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644    1.0432   -1.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413    2.0278   -1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730    3.4515   -1.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    4.3708   -0.9373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244    3.7651   -2.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    1.7453   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200    0.4112   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185    1.5466    1.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645    2.2758    2.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    2.8167    3.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004    2.6527    3.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054    1.9139    2.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    1.7748    3.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626    1.3774    1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963    0.6401    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001    0.4587    1.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882   -2.6447   -4.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966   -1.4970   -3.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277   -0.5752   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477   -0.0012   -1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566    1.8605   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193    0.6621    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -0.8493    2.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983   -3.1333    3.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270   -4.9313    2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708   -4.8129   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4994   -2.1601   -2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8900    1.2883   -2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2168    4.6283   -2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283    2.4987    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946    2.4818    2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    3.4036    4.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    3.0636    4.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241    1.3188    2.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 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  2  0
 27 29  1  0
 26 30  1  0
 30 31  2  0
 11 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  2  0
 10  4  1  0
 31 12  1  0
 38 32  1  0
 39  8  1  0
 19 13  1  0
 31 22  1  0
  3 41  1  0
  5 42  1  0
  7 43  1  0
 10 44  1  0
 11 45  1  6
 12 46  1  1
 14 47  1  0
 15 48  1  0
 16 49  1  0
 18 50  1  0
 24 51  1  0
 25 52  1  0
 29 53  1  0
 30 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 37 58  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      27.581 -14.812   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      27.581 -25.162   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      24.996 -14.761   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      30.166 -25.214   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      30.166 -14.761   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      24.996 -25.214   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      21.078 -18.550   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      34.084 -21.425   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      22.367 -20.762   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      32.795 -19.212   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      27.581 -19.248   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.581 -20.727   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.301 -18.509   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.862 -21.466   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.862 -18.509   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.301 -21.466   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.301 -17.030   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.862 -22.945   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.862 -17.030   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.301 -22.945   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.581 -16.291   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.581 -23.684   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.979 -19.300   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.183 -20.675   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.183 -19.300   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.979 -20.675   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.979 -16.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.183 -23.735   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.183 -16.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.979 -23.735   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.639 -18.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.523 -21.435   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.523 -18.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.639 -21.435   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.639 -16.999   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.523 -22.976   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.523 -16.999   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.639 -22.976   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.362 -19.284   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      32.801 -20.691   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0      29.106 -20.012   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      26.346 -19.963   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7   39                                                            
CONECT    8   40                                                            
CONECT    9   39                                                            
CONECT   10   40                                                            
CONECT   11   12   13   15   41                                             
CONECT   12   11   14   16   42                                             
CONECT   13   11   17   23                                                  
CONECT   14   12   18   24                                                  
CONECT   15   11   19   25                                                  
CONECT   16   12   20   26                                                  
CONECT   17   13   21   27                                                  
CONECT   18   14   22   28                                                  
CONECT   19   15   21   29                                                  
CONECT   20   16   22   30                                                  
CONECT   21    1   17   19                                                  
CONECT   22    2   18   20                                                  
CONECT   23   13   31                                                       
CONECT   24   14   32                                                       
CONECT   25   15   33                                                       
CONECT   26   16   34                                                       
CONECT   27    3   17   35                                                  
CONECT   28    4   18   36                                                  
CONECT   29    5   19   37                                                  
CONECT   30    6   20   38                                                  
CONECT   31   23   35   39                                                  
CONECT   32   24   36   40                                                  
CONECT   33   25   37                                                       
CONECT   34   26   38                                                       
CONECT   35   27   31                                                       
CONECT   36   28   32                                                       
CONECT   37   29   33                                                       
CONECT   38   30   34                                                       
CONECT   39    7    9   31                                                  
CONECT   40    8   10   32                                                  
CONECT   41   11                                                            
CONECT   42   12                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

COMPND    HMDB0002895
HETATM    1  O1  UNL     1      -0.380  -1.070  -4.132  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.843  -1.244  -3.933  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.588  -1.886  -4.903  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.530  -0.799  -2.719  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.864  -1.003  -2.532  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.461  -0.544  -1.330  1.00  0.00           C  
HETATM    7  O3  UNL     1       4.773  -0.753  -1.162  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.678   0.107  -0.362  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.340   0.305  -0.558  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.784  -0.166  -1.767  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.469   0.943   0.425  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.794   0.165   0.754  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.567  -1.208   1.129  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.386  -1.594   2.070  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.635  -2.902   2.411  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.071  -3.888   1.813  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.050  -3.566   0.854  1.00  0.00           C  
HETATM   18  O4  UNL     1      -1.691  -4.635   0.324  1.00  0.00           O  
HETATM   19  C15 UNL     1      -1.275  -2.231   0.536  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.346  -1.970  -0.417  1.00  0.00           C  
HETATM   21  O5  UNL     1      -2.998  -2.862  -0.967  1.00  0.00           O  
HETATM   22  C17 UNL     1      -2.664  -0.565  -0.737  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.724  -0.292  -1.595  1.00  0.00           C  
HETATM   24  O6  UNL     1      -4.458  -1.215  -2.212  1.00  0.00           O  
HETATM   25  C19 UNL     1      -4.064   1.043  -1.846  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.341   2.028  -1.237  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.673   3.452  -1.477  1.00  0.00           C  
HETATM   28  O7  UNL     1      -3.033   4.371  -0.937  1.00  0.00           O  
HETATM   29  O8  UNL     1      -4.724   3.765  -2.327  1.00  0.00           O  
HETATM   30  C22 UNL     1      -2.301   1.745  -0.396  1.00  0.00           C  
HETATM   31  C23 UNL     1      -1.920   0.411  -0.115  1.00  0.00           C  
HETATM   32  C24 UNL     1       1.118   1.547   1.589  1.00  0.00           C  
HETATM   33  C25 UNL     1       0.364   2.276   2.477  1.00  0.00           C  
HETATM   34  C26 UNL     1       0.971   2.817   3.588  1.00  0.00           C  
HETATM   35  C27 UNL     1       2.300   2.653   3.836  1.00  0.00           C  
HETATM   36  C28 UNL     1       3.105   1.914   2.950  1.00  0.00           C  
HETATM   37  O9  UNL     1       4.430   1.775   3.237  1.00  0.00           O  
HETATM   38  C29 UNL     1       2.463   1.377   1.831  1.00  0.00           C  
HETATM   39  C30 UNL     1       3.296   0.640   0.852  1.00  0.00           C  
HETATM   40  O10 UNL     1       4.500   0.459   1.024  1.00  0.00           O  
HETATM   41  H1  UNL     1       2.188  -2.645  -4.643  1.00  0.00           H  
HETATM   42  H2  UNL     1       3.497  -1.497  -3.248  1.00  0.00           H  
HETATM   43  H3  UNL     1       5.428  -0.575  -0.500  1.00  0.00           H  
HETATM   44  H4  UNL     1      -0.248  -0.001  -1.935  1.00  0.00           H  
HETATM   45  H5  UNL     1       0.057   1.861  -0.131  1.00  0.00           H  
HETATM   46  H6  UNL     1      -1.119   0.662   1.756  1.00  0.00           H  
HETATM   47  H7  UNL     1       0.951  -0.849   2.569  1.00  0.00           H  
HETATM   48  H8  UNL     1       1.398  -3.133   3.158  1.00  0.00           H  
HETATM   49  H9  UNL     1       0.127  -4.931   2.083  1.00  0.00           H  
HETATM   50  H10 UNL     1      -2.371  -4.813  -0.313  1.00  0.00           H  
HETATM   51  H11 UNL     1      -4.499  -2.160  -2.267  1.00  0.00           H  
HETATM   52  H12 UNL     1      -4.890   1.288  -2.514  1.00  0.00           H  
HETATM   53  H13 UNL     1      -5.217   4.628  -2.320  1.00  0.00           H  
HETATM   54  H14 UNL     1      -1.728   2.499   0.109  1.00  0.00           H  
HETATM   55  H15 UNL     1      -0.695   2.482   2.385  1.00  0.00           H  
HETATM   56  H16 UNL     1       0.370   3.404   4.305  1.00  0.00           H  
HETATM   57  H17 UNL     1       2.804   3.064   4.697  1.00  0.00           H  
HETATM   58  H18 UNL     1       5.124   1.319   2.772  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   41
CONECT    4    5    5   10
CONECT    5    6   42
CONECT    6    7    8    8
CONECT    7   43
CONECT    8    9   39
CONECT    9   10   10   11
CONECT   10   44
CONECT   11   12   32   45
CONECT   12   13   31   46
CONECT   13   14   14   19
CONECT   14   15   47
CONECT   15   16   16   48
CONECT   16   17   49
CONECT   17   18   19   19
CONECT   18   50
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   23   31
CONECT   23   24   25
CONECT   24   51
CONECT   25   26   26   52
CONECT   26   27   30
CONECT   27   28   28   29
CONECT   29   53
CONECT   30   31   31   54
CONECT   32   33   33   38
CONECT   33   34   55
CONECT   34   35   35   56
CONECT   35   36   57
CONECT   36   37   38   38
CONECT   37   58
CONECT   38   39
CONECT   39   40   40
END

HMDB0002895
     RDKit          3D
Sennidin B
 58 63  0  0  0  0  0  0  0  0999 V2000
   -0.3798   -1.0700   -4.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426   -1.2437   -3.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884   -1.8857   -4.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301   -0.7993   -2.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643   -1.0033   -2.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -0.5436   -1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7727   -0.7531   -1.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780    0.1068   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    0.3048   -0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -0.1656   -1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687    0.9425    0.4253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7941    0.1652    0.7538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5669   -1.2084    1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857   -1.5939    2.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352   -2.9023    2.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713   -3.8877    1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497   -3.5660    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909   -4.6346    0.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -2.2307    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459   -1.9697   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -2.8617   -0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641   -0.5647   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239   -0.2920   -1.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580   -1.2153   -2.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644    1.0432   -1.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413    2.0278   -1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730    3.4515   -1.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    4.3708   -0.9373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244    3.7651   -2.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    1.7453   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200    0.4112   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185    1.5466    1.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645    2.2758    2.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    2.8167    3.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004    2.6527    3.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054    1.9139    2.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    1.7748    3.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626    1.3774    1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963    0.6401    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5001    0.4587    1.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882   -2.6447   -4.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966   -1.4970   -3.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277   -0.5752   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477   -0.0012   -1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566    1.8605   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193    0.6621    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -0.8493    2.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983   -3.1333    3.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270   -4.9313    2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708   -4.8129   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4994   -2.1601   -2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8900    1.2883   -2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2168    4.6283   -2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283    2.4987    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946    2.4818    2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    3.4036    4.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    3.0636    4.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241    1.3188    2.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 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  2  0
 27 29  1  0
 26 30  1  0
 30 31  2  0
 11 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  2  0
 10  4  1  0
 31 12  1  0
 38 32  1  0
 39  8  1  0
 19 13  1  0
 31 22  1  0
  3 41  1  0
  5 42  1  0
  7 43  1  0
 10 44  1  0
 11 45  1  6
 12 46  1  1
 14 47  1  0
 15 48  1  0
 16 49  1  0
 18 50  1  0
 24 51  1  0
 25 52  1  0
 29 53  1  0
 30 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 37 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sennidine b	HMDB
Dihydroxydianthrone	HMDB
Sennidine a	HMDB
Sennidin a	HMDB
Dihydroxydianthrone, (r,s)-isomer	HMDB
(9R,9's)-4,4',5,5'-Tetrahydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylate	HMDB
Sennidin b	MeSH

Chemical Formula

C₃₀H₁₈O₁₀

Average Molecular Weight

538.4579

Monoisotopic Molecular Weight

538.089996796

IUPAC Name

(9S)-9-[(9R)-2-carboxy-4,5-dihydroxy-10-oxo-9,10-dihydroanthracen-9-yl]-4,5-dihydroxy-10-oxo-9,10-dihydroanthracene-2-carboxylic acid

Traditional Name

sennidin B

CAS Registry Number

517-44-2

SMILES

[H][C@@]1(C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O)[C@]1([H])C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O

InChI Identifier

InChI=1S/C30H18O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,21-22,31-34H,(H,37,38)(H,39,40)/t21-,22+

InChI Key

JPMRHWLJLNKRTJ-SZPZYZBQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Anthracenecarboxylic acids and derivatives

Direct Parent

Anthracenecarboxylic acids

Alternative Parents

Substituents

Anthracene carboxylic acid
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
Hydroxybenzoic acid
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Vinylogous acid
Ketone
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0002895)

Source

Exogenous

Exogenous (HMDB: HMDB0002895)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	801.80 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	4.6e-05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.272	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	3.63	ALOGPS
logP	7.02	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	189.66 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	141.15 m³·mol⁻¹	ChemAxon
Polarizability	50.65 Å³	ChemAxon
Number of Rings	6	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
DarkChem	[M+H]+	221.857	31661259
DarkChem	[M-H]-	215.467	31661259
DeepCCS	[M+H]+	216.24	30932474
DeepCCS	[M-H]-	214.344	30932474
DeepCCS	[M-2H]-	247.583	30932474
DeepCCS	[M+Na]+	221.879	30932474
AllCCS	[M+H]+	221.6	32859911
AllCCS	[M+H-H2O]+	219.9	32859911
AllCCS	[M+NH4]+	223.2	32859911
AllCCS	[M+Na]+	223.7	32859911
AllCCS	[M-H]-	216.2	32859911
AllCCS	[M+Na-2H]-	216.3	32859911
AllCCS	[M+HCOO]-	216.5	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.	5.27 minutes	32390414
Predicted by Siyang on May 30, 2022	13.1365 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.73 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	54.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2755.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	193.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	156.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	152.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	151.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	678.8 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	672.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	92.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1009.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	506.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1786.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	413.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	458.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	329.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	126.4 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	209.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sennidin B	[H][C@@]1(C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O)[C@]1([H])C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O	6740.0	Standard polar	33892256
Sennidin B	[H][C@@]1(C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O)[C@]1([H])C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O	3161.7	Standard non polar	33892256
Sennidin B	[H][C@@]1(C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O)[C@]1([H])C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O	5084.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sennidin B,1TMS,isomer #1	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(C(=O)O)C=C1[C@H]2[C@@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(C(=O)O)C=C21	4975.8	Semi standard non polar	33892256
Sennidin B,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(O)C=CC=C1[C@@H]2[C@@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(C(=O)O)C=C21	4935.0	Semi standard non polar	33892256
Sennidin B,1TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	4989.9	Semi standard non polar	33892256
Sennidin B,1TMS,isomer #4	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(C(=O)O)C=C1[C@@H]2[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(C(=O)O)C=C21	4975.8	Semi standard non polar	33892256
Sennidin B,1TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(O)C=CC=C1[C@H]2[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(C(=O)O)C=C21	4935.0	Semi standard non polar	33892256
Sennidin B,1TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3[C@@H]([C@H]3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	4989.9	Semi standard non polar	33892256
Sennidin B,2TMS,isomer #1	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=C(C(=O)O)C=C1[C@H]2[C@@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(C(=O)O)C=C21	4842.9	Semi standard non polar	33892256
Sennidin B,2TMS,isomer #10	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3[C@H]([C@H]3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4784.2	Semi standard non polar	33892256
Sennidin B,2TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4751.3	Semi standard non polar	33892256
Sennidin B,2TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C1	4768.4	Semi standard non polar	33892256
Sennidin B,2TMS,isomer #13	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=C(C(=O)O)C=C1[C@@H]2[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(C(=O)O)C=C21	4842.9	Semi standard non polar	33892256
Sennidin B,2TMS,isomer #14	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3[C@@H]([C@H]3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	4786.2	Semi standard non polar	33892256
Sennidin B,2TMS,isomer #15	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3[C@@H]([C@H]3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	4743.3	Semi standard non polar	33892256
Sennidin B,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	4786.2	Semi standard non polar	33892256
Sennidin B,2TMS,isomer #3	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(C(=O)O)C=C1[C@H]2[C@H]1C2=CC(C(=O)O)=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)C=CC=C21	4835.7	Semi standard non polar	33892256
Sennidin B,2TMS,isomer #4	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(C(=O)O)C=C1[C@H]2[C@@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C21	4802.3	Semi standard non polar	33892256
Sennidin B,2TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3[C@@H]([C@@H]3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4784.2	Semi standard non polar	33892256
Sennidin B,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	4743.3	Semi standard non polar	33892256
Sennidin B,2TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(O)C=CC=C1[C@@H]2[C@H]1C2=CC(C(=O)O)=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)C=CC=C21	4802.3	Semi standard non polar	33892256
Sennidin B,2TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(O)C=CC=C1[C@@H]2[C@@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C21	4759.9	Semi standard non polar	33892256
Sennidin B,2TMS,isomer #9	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3[C@@H]([C@H]3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4751.3	Semi standard non polar	33892256
Sennidin B,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	4665.7	Semi standard non polar	33892256
Sennidin B,3TMS,isomer #10	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3[C@@H]([C@@H]3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4632.3	Semi standard non polar	33892256
Sennidin B,3TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3[C@H]([C@H]3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4632.3	Semi standard non polar	33892256
Sennidin B,3TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4600.1	Semi standard non polar	33892256
Sennidin B,3TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C1	4610.4	Semi standard non polar	33892256
Sennidin B,3TMS,isomer #14	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3[C@@H]([C@H]3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4634.8	Semi standard non polar	33892256
Sennidin B,3TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(O)C=CC=C1[C@@H]2[C@@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C21	4673.3	Semi standard non polar	33892256
Sennidin B,3TMS,isomer #16	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3[C@@H]([C@H]3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4600.1	Semi standard non polar	33892256
Sennidin B,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3[C@H]([C@H]3C4=CC(C(=O)O[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4651.2	Semi standard non polar	33892256
Sennidin B,3TMS,isomer #18	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4670.0	Semi standard non polar	33892256
Sennidin B,3TMS,isomer #19	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C1	4607.9	Semi standard non polar	33892256
Sennidin B,3TMS,isomer #2	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=C(C(=O)O)C=C1[C@H]2[C@H]1C2=CC(C(=O)O)=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)C=CC=C21	4714.2	Semi standard non polar	33892256
Sennidin B,3TMS,isomer #20	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3[C@@H]([C@H]3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	4665.7	Semi standard non polar	33892256
Sennidin B,3TMS,isomer #3	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=C(C(=O)O)C=C1[C@H]2[C@@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C21	4673.1	Semi standard non polar	33892256
Sennidin B,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3[C@@H]([C@H]3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4670.0	Semi standard non polar	33892256
Sennidin B,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3[C@H]([C@H]3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4655.6	Semi standard non polar	33892256
Sennidin B,3TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4634.8	Semi standard non polar	33892256
Sennidin B,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C1	4654.8	Semi standard non polar	33892256
Sennidin B,3TMS,isomer #8	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3[C@@H]([C@@H]3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4655.6	Semi standard non polar	33892256
Sennidin B,3TMS,isomer #9	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(C(=O)O)C=C1[C@H]2[C@@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C21	4714.6	Semi standard non polar	33892256
Sennidin B,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3[C@H]([C@H]3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4544.7	Semi standard non polar	33892256
Sennidin B,4TMS,isomer #10	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3[C@@H]([C@@H]3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4544.7	Semi standard non polar	33892256
Sennidin B,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3[C@H]([C@H]3C4=CC(C(=O)O[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4522.8	Semi standard non polar	33892256
Sennidin B,4TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4529.0	Semi standard non polar	33892256
Sennidin B,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C1	4487.9	Semi standard non polar	33892256
Sennidin B,4TMS,isomer #14	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3[C@@H]([C@H]3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4524.2	Semi standard non polar	33892256
Sennidin B,4TMS,isomer #15	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C1	4553.0	Semi standard non polar	33892256
Sennidin B,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4524.2	Semi standard non polar	33892256
Sennidin B,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C1	4552.2	Semi standard non polar	33892256
Sennidin B,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3[C@@H]([C@H]3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4551.9	Semi standard non polar	33892256
Sennidin B,4TMS,isomer #5	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=C(C(=O)O)C=C1[C@H]2[C@@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C21	4606.8	Semi standard non polar	33892256
Sennidin B,4TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3[C@@H]([C@H]3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4529.0	Semi standard non polar	33892256
Sennidin B,4TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3[C@H]([C@H]3C4=CC(C(=O)O[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4553.0	Semi standard non polar	33892256
Sennidin B,4TMS,isomer #8	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4551.9	Semi standard non polar	33892256
Sennidin B,4TMS,isomer #9	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C1	4524.0	Semi standard non polar	33892256
Sennidin B,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3[C@H]([C@H]3C4=CC(C(=O)O[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4489.1	Semi standard non polar	33892256
Sennidin B,5TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4526.2	Semi standard non polar	33892256
Sennidin B,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C1	4469.7	Semi standard non polar	33892256
Sennidin B,5TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3[C@@H]([C@H]3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4526.2	Semi standard non polar	33892256
Sennidin B,5TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C1	4492.1	Semi standard non polar	33892256
Sennidin B,5TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C1	4471.7	Semi standard non polar	33892256
Sennidin B,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(C(=O)O)C=C1[C@H]2[C@@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(C(=O)O)C=C21	5205.5	Semi standard non polar	33892256
Sennidin B,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(O)C=CC=C1[C@@H]2[C@@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(C(=O)O)C=C21	5149.1	Semi standard non polar	33892256
Sennidin B,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	5204.0	Semi standard non polar	33892256
Sennidin B,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(C(=O)O)C=C1[C@@H]2[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(C(=O)O)C=C21	5205.5	Semi standard non polar	33892256
Sennidin B,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(O)C=CC=C1[C@H]2[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(C(=O)O)C=C21	5149.1	Semi standard non polar	33892256
Sennidin B,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3[C@@H]([C@H]3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	5204.0	Semi standard non polar	33892256
Sennidin B,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C1[C@H]2[C@@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(C(=O)O)C=C21	5238.9	Semi standard non polar	33892256
Sennidin B,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3[C@H]([C@H]3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	5218.7	Semi standard non polar	33892256
Sennidin B,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C1	5180.4	Semi standard non polar	33892256
Sennidin B,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C43)C2=C1	5250.7	Semi standard non polar	33892256
Sennidin B,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C1[C@@H]2[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(C(=O)O)C=C21	5238.9	Semi standard non polar	33892256
Sennidin B,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3[C@@H]([C@H]3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	5222.3	Semi standard non polar	33892256
Sennidin B,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3[C@@H]([C@H]3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	5170.8	Semi standard non polar	33892256
Sennidin B,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	5222.3	Semi standard non polar	33892256
Sennidin B,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(C(=O)O)C=C1[C@H]2[C@H]1C2=CC(C(=O)O)=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=CC=C21	5215.7	Semi standard non polar	33892256
Sennidin B,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(C(=O)O)C=C1[C@H]2[C@@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C21	5178.0	Semi standard non polar	33892256
Sennidin B,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3[C@@H]([C@@H]3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	5218.7	Semi standard non polar	33892256
Sennidin B,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	5170.8	Semi standard non polar	33892256
Sennidin B,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(O)C=CC=C1[C@@H]2[C@H]1C2=CC(C(=O)O)=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=CC=C21	5178.1	Semi standard non polar	33892256
Sennidin B,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(O)C=CC=C1[C@@H]2[C@@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C21	5137.4	Semi standard non polar	33892256
Sennidin B,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3[C@@H]([C@H]3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C1	5180.4	Semi standard non polar	33892256
Sennidin B,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	5245.3	Semi standard non polar	33892256
Sennidin B,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3[C@@H]([C@@H]3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	5192.3	Semi standard non polar	33892256
Sennidin B,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3[C@H]([C@H]3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	5192.3	Semi standard non polar	33892256
Sennidin B,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C1	5142.7	Semi standard non polar	33892256
Sennidin B,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C43)C2=C1	5191.8	Semi standard non polar	33892256
Sennidin B,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3[C@@H]([C@H]3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C1	5201.2	Semi standard non polar	33892256
Sennidin B,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(O)C=CC=C1[C@@H]2[C@@H]1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C21	5190.6	Semi standard non polar	33892256
Sennidin B,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3[C@@H]([C@H]3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C1	5142.7	Semi standard non polar	33892256
Sennidin B,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3[C@H]([C@H]3C4=CC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	5236.8	Semi standard non polar	33892256
Sennidin B,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C1	5255.1	Semi standard non polar	33892256
Sennidin B,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C43)C2=C1	5189.1	Semi standard non polar	33892256
Sennidin B,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C1[C@H]2[C@H]1C2=CC(C(=O)O)=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=CC=C21	5251.2	Semi standard non polar	33892256
Sennidin B,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3[C@@H]([C@H]3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	5245.3	Semi standard non polar	33892256
Sennidin B,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C1[C@H]2[C@@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C21	5190.5	Semi standard non polar	33892256
Sennidin B,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3[C@@H]([C@H]3C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C1	5255.1	Semi standard non polar	33892256
Sennidin B,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3[C@H]([C@H]3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	5240.5	Semi standard non polar	33892256
Sennidin B,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C1	5201.2	Semi standard non polar	33892256
Sennidin B,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3[C@H]([C@@H]3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C43)C2=C1	5239.6	Semi standard non polar	33892256
Sennidin B,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3[C@@H]([C@@H]3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	5240.5	Semi standard non polar	33892256
Sennidin B,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(C(=O)O)C=C1[C@H]2[C@@H]1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C21	5252.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sennidin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0229-0100590000-179c878f9159c1ff9ffc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sennidin B GC-MS (2 TMS) - 70eV, Positive	splash10-014l-2012019000-6c99c2f7ec605fb5b021	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sennidin B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sennidin B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sennidin B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sennidin B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sennidin B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sennidin B GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sennidin B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sennidin B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sennidin B GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sennidin B GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sennidin B GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sennidin B GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sennidin B GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sennidin B GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sennidin B GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sennidin B GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sennidin B GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sennidin B GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sennidin B GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sennidin B GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sennidin B GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sennidin B GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sennidin B GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-13	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 - Sennidin B 10V, Positive-QTOF	splash10-0079-0000290000-e01b1ab32923a91e6191	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennidin B 20V, Positive-QTOF	splash10-0fml-0001980000-45f3117bdfd82caa18ba	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennidin B 40V, Positive-QTOF	splash10-004i-0014910000-29864f3b47268617d9e2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennidin B 10V, Negative-QTOF	splash10-000i-0000390000-b7e60e2f3e0105fd0194	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennidin B 20V, Negative-QTOF	splash10-000m-0000950000-b78657d9e4891949cf24	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennidin B 40V, Negative-QTOF	splash10-00r5-1001910000-0ff865f2fefc9cd71c18	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennidin B 10V, Negative-QTOF	splash10-000j-0000790000-b1936583ceeac4304843	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennidin B 20V, Negative-QTOF	splash10-0002-0000910000-fbe4e988a02cdacbc62d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennidin B 40V, Negative-QTOF	splash10-01ta-0001910000-72618d2bac6c822a1c4c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennidin B 10V, Positive-QTOF	splash10-00dr-0000090000-2f1838bae1bf673f42d0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennidin B 20V, Positive-QTOF	splash10-00dr-0000090000-157d8b93acb07d52beee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennidin B 40V, Positive-QTOF	splash10-02t9-0000940000-699a82698f3183778fa0	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

FDB023079

KNApSAcK ID

Not Available

Chemspider ID

8635293

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

2410

PubChem Compound

10459879

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1698801

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Abe D, Saito T, Sekiya K: Sennidin stimulates glucose incorporation in rat adipocytes. Life Sci. 2006 Aug 8;79(11):1027-33. Epub 2006 Mar 16. [PubMed:16603199 ]

Showing metabocard for Sennidin B (HMDB0002895)

MOL for HMDB0002895 (Sennidin B)

3D MOL for HMDB0002895 (Sennidin B)

3D SDF for HMDB0002895 (Sennidin B)

3D-SDF for HMDB0002895 (Sennidin B)

PDB for HMDB0002895 (Sennidin B)

3D PDB for HMDB0002895 (Sennidin B)

SMILES for HMDB0002895 (Sennidin B)

INCHI for HMDB0002895 (Sennidin B)

Structure for HMDB0002895 (Sennidin B)

3D Structure for HMDB0002895 (Sennidin B)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra