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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:07:45 UTC

Update Date

2022-03-07 02:54:03 UTC

HMDB ID

HMDB0034318

Secondary Accession Numbers

HMDB34318

Metabolite Identification

Common Name

Sennidin C

Description

Sennidin C 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. Sennidin C has been detected, but not quantified in, green vegetables. This could make sennidin C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Sennidin C.

Structure

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


  Mrv0541 05061307432D          

 39 44  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  1  0  0  0  0
 18  5  2  0  0  0  0
 19  6  2  0  0  0  0
 20  8  2  0  0  0  0
 21 10  2  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 14  2  0  0  0  0
 24 18  1  0  0  0  0
 25 15  2  0  0  0  0
 25 19  1  0  0  0  0
 26 16  2  0  0  0  0
 26 20  1  0  0  0  0
 27 17  2  0  0  0  0
 27 21  1  0  0  0  0
 28 24  1  0  0  0  0
 28 26  1  0  0  0  0
 29 25  1  0  0  0  0
 29 27  1  0  0  0  0
 30 13  1  0  0  0  0
 31 11  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 28  2  0  0  0  0
 37 29  2  0  0  0  0
 38 30  2  0  0  0  0
 39 30  1  0  0  0  0
M  END

HMDB0034318
     RDKit          3D
Sennidin C
 59 64  0  0  0  0  0  0  0  0999 V2000
   -1.2612    3.1722   -4.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    2.3753   -3.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180    2.2326   -3.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632    1.6103   -2.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159    1.7525   -2.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076    1.0044   -1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7469    1.2128   -1.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583    0.1267   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977   -0.0400   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841    0.7338   -1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510   -0.9290    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562   -0.3104    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    0.9080    1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599    0.9834    2.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    2.1551    3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    3.3146    2.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    3.2708    1.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    4.4062    1.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    2.0583    1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    2.0536    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    3.1301    0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    0.8018   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402    0.7771   -1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971    1.8576   -1.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413   -0.4508   -1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158   -1.5869   -1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937   -2.9064   -2.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550   -3.5854   -1.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -1.4968   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601   -0.3072   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3227   -1.7841    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306   -2.7902    1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580   -3.5826    2.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206   -3.4361    2.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323   -2.4557    1.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7984   -2.2581    2.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -1.6544    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273   -0.6825    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830   -0.5689    0.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    2.8995   -3.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    2.4524   -3.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5001    0.9077   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    0.6333   -1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445   -1.6681   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761   -1.0834    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    0.0964    2.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    2.1402    3.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    4.2383    3.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245    5.2470    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873    2.7800   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0201   -0.4950   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -2.7398   -2.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720   -3.4715   -2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -4.5182   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -2.3790   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147   -2.9281    1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -4.3605    3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635   -4.0762    3.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4094   -2.7868    2.5953 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  1  0
 26 29  1  0
 29 30  2  0
 11 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 10  4  1  0
 30 12  1  0
 37 31  1  0
 38  8  1  0
 19 13  1  0
 30 22  1  0
  3 40  1  0
  5 41  1  0
  7 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  1  0
 36 59  1  0
M  END


  Mrv0541 05061307432D          

 39 44  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  1  0  0  0  0
 18  5  2  0  0  0  0
 19  6  2  0  0  0  0
 20  8  2  0  0  0  0
 21 10  2  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 14  2  0  0  0  0
 24 18  1  0  0  0  0
 25 15  2  0  0  0  0
 25 19  1  0  0  0  0
 26 16  2  0  0  0  0
 26 20  1  0  0  0  0
 27 17  2  0  0  0  0
 27 21  1  0  0  0  0
 28 24  1  0  0  0  0
 28 26  1  0  0  0  0
 29 25  1  0  0  0  0
 29 27  1  0  0  0  0
 30 13  1  0  0  0  0
 31 11  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 28  2  0  0  0  0
 37 29  2  0  0  0  0
 38 30  2  0  0  0  0
 39 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034318

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H20O9/c31-11-12-7-16-22(14-3-1-5-18(32)24(14)28(36)26(16)20(34)8-12)23-15-4-2-6-19(33)25(15)29(37)27-17(23)9-13(30(38)39)10-21(27)35/h1-10,22-23,31-35H,11H2,(H,38,39)

> <INCHI_KEY>
PXSKWUOTHDALDG-UHFFFAOYSA-N

> <FORMULA>
C30H20O9

> <MOLECULAR_WEIGHT>
524.4744

> <EXACT_MASS>
524.110732238

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
50.35589987948661

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
6.599440942666666

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.220909861833272

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5278664910438846

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8721521825731795

> <JCHEM_POLAR_SURFACE_AREA>
172.58999999999997

> <JCHEM_REFRACTIVITY>
140.7141

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034318
     RDKit          3D
Sennidin C
 59 64  0  0  0  0  0  0  0  0999 V2000
   -1.2612    3.1722   -4.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    2.3753   -3.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180    2.2326   -3.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632    1.6103   -2.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159    1.7525   -2.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076    1.0044   -1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7469    1.2128   -1.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583    0.1267   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977   -0.0400   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841    0.7338   -1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510   -0.9290    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562   -0.3104    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    0.9080    1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599    0.9834    2.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    2.1551    3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    3.3146    2.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    3.2708    1.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    4.4062    1.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    2.0583    1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    2.0536    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    3.1301    0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    0.8018   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402    0.7771   -1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971    1.8576   -1.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413   -0.4508   -1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158   -1.5869   -1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937   -2.9064   -2.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550   -3.5854   -1.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -1.4968   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601   -0.3072   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3227   -1.7841    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306   -2.7902    1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580   -3.5826    2.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206   -3.4361    2.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323   -2.4557    1.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7984   -2.2581    2.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -1.6544    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273   -0.6825    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830   -0.5689    0.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    2.8995   -3.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    2.4524   -3.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5001    0.9077   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    0.6333   -1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445   -1.6681   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761   -1.0834    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    0.0964    2.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    2.1402    3.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    4.2383    3.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245    5.2470    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873    2.7800   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0201   -0.4950   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -2.7398   -2.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720   -3.4715   -2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -4.5182   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -2.3790   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147   -2.9281    1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -4.3605    3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635   -4.0762    3.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4094   -2.7868    2.5953 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  1  0
 26 29  1  0
 29 30  2  0
 11 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 10  4  1  0
 30 12  1  0
 37 31  1  0
 38  8  1  0
 19 13  1  0
 30 22  1  0
  3 40  1  0
  5 41  1  0
  7 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  1  0
 36 59  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1   14                                                       
CONECT    4    2   15                                                       
CONECT    5    1   18                                                       
CONECT    6    2   19                                                       
CONECT    7   12   16                                                       
CONECT    8   12   20                                                       
CONECT    9   13   17                                                       
CONECT   10   13   21                                                       
CONECT   11   12   31                                                       
CONECT   12    7    8   11                                                  
CONECT   13    9   10   30                                                  
CONECT   14    3   22   24                                                  
CONECT   15    4   23   25                                                  
CONECT   16    7   22   26                                                  
CONECT   17    9   23   27                                                  
CONECT   18    5   24   32                                                  
CONECT   19    6   25   33                                                  
CONECT   20    8   26   34                                                  
CONECT   21   10   27   35                                                  
CONECT   22   14   16   23                                                  
CONECT   23   15   17   22                                                  
CONECT   24   14   18   28                                                  
CONECT   25   15   19   29                                                  
CONECT   26   16   20   28                                                  
CONECT   27   17   21   29                                                  
CONECT   28   24   26   36                                                  
CONECT   29   25   27   37                                                  
CONECT   30   13   38   39                                                  
CONECT   31   11                                                            
CONECT   32   18                                                            
CONECT   33   19                                                            
CONECT   34   20                                                            
CONECT   35   21                                                            
CONECT   36   28                                                            
CONECT   37   29                                                            
CONECT   38   30                                                            
CONECT   39   30                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

COMPND    HMDB0034318
HETATM    1  O1  UNL     1      -1.261   3.172  -4.334  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.644   2.375  -3.600  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.718   2.233  -3.747  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.363   1.610  -2.602  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.716   1.753  -2.456  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.408   1.004  -1.485  1.00  0.00           C  
HETATM    7  O3  UNL     1      -4.747   1.213  -1.414  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.658   0.127  -0.694  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.298  -0.040  -0.811  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.684   0.734  -1.795  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.551  -0.929   0.046  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.656  -0.310   0.730  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.370   0.908   1.460  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.660   0.983   2.398  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.937   2.155   3.041  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.221   3.315   2.803  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.805   3.271   1.882  1.00  0.00           C  
HETATM   18  O4  UNL     1       1.571   4.406   1.592  1.00  0.00           O  
HETATM   19  C15 UNL     1       1.078   2.058   1.229  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.242   2.054   0.313  1.00  0.00           C  
HETATM   21  O5  UNL     1       2.856   3.130   0.133  1.00  0.00           O  
HETATM   22  C17 UNL     1       2.619   0.802  -0.335  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.740   0.777  -1.131  1.00  0.00           C  
HETATM   24  O6  UNL     1       4.497   1.858  -1.416  1.00  0.00           O  
HETATM   25  C19 UNL     1       4.141  -0.451  -1.695  1.00  0.00           C  
HETATM   26  C20 UNL     1       3.416  -1.587  -1.445  1.00  0.00           C  
HETATM   27  C21 UNL     1       3.794  -2.906  -2.012  1.00  0.00           C  
HETATM   28  O7  UNL     1       4.655  -3.585  -1.156  1.00  0.00           O  
HETATM   29  C22 UNL     1       2.317  -1.497  -0.652  1.00  0.00           C  
HETATM   30  C23 UNL     1       1.860  -0.307  -0.059  1.00  0.00           C  
HETATM   31  C24 UNL     1      -1.323  -1.784   0.913  1.00  0.00           C  
HETATM   32  C25 UNL     1      -0.731  -2.790   1.686  1.00  0.00           C  
HETATM   33  C26 UNL     1      -1.458  -3.583   2.529  1.00  0.00           C  
HETATM   34  C27 UNL     1      -2.821  -3.436   2.665  1.00  0.00           C  
HETATM   35  C28 UNL     1      -3.432  -2.456   1.916  1.00  0.00           C  
HETATM   36  O8  UNL     1      -4.798  -2.258   2.008  1.00  0.00           O  
HETATM   37  C29 UNL     1      -2.682  -1.654   1.061  1.00  0.00           C  
HETATM   38  C30 UNL     1      -3.427  -0.683   0.261  1.00  0.00           C  
HETATM   39  O9  UNL     1      -4.683  -0.569   0.410  1.00  0.00           O  
HETATM   40  H1  UNL     1       1.400   2.900  -3.419  1.00  0.00           H  
HETATM   41  H2  UNL     1      -3.255   2.452  -3.101  1.00  0.00           H  
HETATM   42  H3  UNL     1      -5.500   0.908  -0.911  1.00  0.00           H  
HETATM   43  H4  UNL     1       0.355   0.633  -1.937  1.00  0.00           H  
HETATM   44  H5  UNL     1      -0.045  -1.668  -0.692  1.00  0.00           H  
HETATM   45  H6  UNL     1       0.876  -1.083   1.562  1.00  0.00           H  
HETATM   46  H7  UNL     1      -1.208   0.096   2.604  1.00  0.00           H  
HETATM   47  H8  UNL     1      -1.763   2.140   3.767  1.00  0.00           H  
HETATM   48  H9  UNL     1      -0.449   4.238   3.317  1.00  0.00           H  
HETATM   49  H10 UNL     1       1.325   5.247   2.094  1.00  0.00           H  
HETATM   50  H11 UNL     1       4.487   2.780  -1.200  1.00  0.00           H  
HETATM   51  H12 UNL     1       5.020  -0.495  -2.325  1.00  0.00           H  
HETATM   52  H13 UNL     1       4.352  -2.740  -2.973  1.00  0.00           H  
HETATM   53  H14 UNL     1       2.872  -3.472  -2.229  1.00  0.00           H  
HETATM   54  H15 UNL     1       4.366  -4.518  -0.995  1.00  0.00           H  
HETATM   55  H16 UNL     1       1.750  -2.379  -0.437  1.00  0.00           H  
HETATM   56  H17 UNL     1       0.315  -2.928   1.583  1.00  0.00           H  
HETATM   57  H18 UNL     1      -0.957  -4.361   3.118  1.00  0.00           H  
HETATM   58  H19 UNL     1      -3.363  -4.076   3.338  1.00  0.00           H  
HETATM   59  H20 UNL     1      -5.409  -2.787   2.595  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   40
CONECT    4    5    5   10
CONECT    5    6   41
CONECT    6    7    8    8
CONECT    7   42
CONECT    8    9   38
CONECT    9   10   10   11
CONECT   10   43
CONECT   11   12   31   44
CONECT   12   13   30   45
CONECT   13   14   14   19
CONECT   14   15   46
CONECT   15   16   16   47
CONECT   16   17   48
CONECT   17   18   19   19
CONECT   18   49
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   23   30
CONECT   23   24   25
CONECT   24   50
CONECT   25   26   26   51
CONECT   26   27   29
CONECT   27   28   52   53
CONECT   28   54
CONECT   29   30   30   55
CONECT   31   32   32   37
CONECT   32   33   56
CONECT   33   34   34   57
CONECT   34   35   58
CONECT   35   36   37   37
CONECT   36   59
CONECT   37   38
CONECT   38   39   39
END

HMDB0034318
     RDKit          3D
Sennidin C
 59 64  0  0  0  0  0  0  0  0999 V2000
   -1.2612    3.1722   -4.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    2.3753   -3.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180    2.2326   -3.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632    1.6103   -2.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159    1.7525   -2.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076    1.0044   -1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7469    1.2128   -1.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583    0.1267   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977   -0.0400   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841    0.7338   -1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510   -0.9290    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562   -0.3104    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    0.9080    1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599    0.9834    2.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    2.1551    3.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    3.3146    2.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    3.2708    1.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    4.4062    1.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783    2.0583    1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    2.0536    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    3.1301    0.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    0.8018   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402    0.7771   -1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971    1.8576   -1.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413   -0.4508   -1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158   -1.5869   -1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937   -2.9064   -2.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550   -3.5854   -1.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -1.4968   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601   -0.3072   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3227   -1.7841    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306   -2.7902    1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580   -3.5826    2.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206   -3.4361    2.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323   -2.4557    1.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7984   -2.2581    2.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -1.6544    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273   -0.6825    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830   -0.5689    0.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    2.8995   -3.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    2.4524   -3.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5001    0.9077   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    0.6333   -1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445   -1.6681   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761   -1.0834    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    0.0964    2.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    2.1402    3.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    4.2383    3.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245    5.2470    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873    2.7800   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0201   -0.4950   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -2.7398   -2.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720   -3.4715   -2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -4.5182   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -2.3790   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147   -2.9281    1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -4.3605    3.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635   -4.0762    3.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4094   -2.7868    2.5953 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  1  0
 26 29  1  0
 29 30  2  0
 11 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 10  4  1  0
 30 12  1  0
 37 31  1  0
 38  8  1  0
 19 13  1  0
 30 22  1  0
  3 40  1  0
  5 41  1  0
  7 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  1  0
 36 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(2,4-Dimethoxy-phenyl)-2-methyl-3-nitro-benzamide	HMDB
N-(2,4-Dimethoxyphenyl)-2-methyl-3-nitrobenzamide	HMDB
N-(2,4-Dimethoxyphenyl)-3-nitro-2-methylbenzamide	HMDB
4,4',5,5'-Tetrahydroxy-2'-(hydroxymethyl)-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylate	Generator

Chemical Formula

C₃₀H₂₀O₉

Average Molecular Weight

524.4744

Monoisotopic Molecular Weight

524.110732238

IUPAC Name

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

Traditional Name

9-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid

CAS Registry Number

5355-93-1

SMILES

OCC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O

InChI Identifier

InChI=1S/C30H20O9/c31-11-12-7-16-22(14-3-1-5-18(32)24(14)28(36)26(16)20(34)8-12)23-15-4-2-6-19(33)25(15)29(37)27-17(23)9-13(30(38)39)10-21(27)35/h1-10,22-23,31-35H,11H2,(H,38,39)

InChI Key

PXSKWUOTHDALDG-UHFFFAOYSA-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 or derivatives
2-naphthalenecarboxylic acid
Hydroxybenzoic acid
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Primary alcohol
Aromatic alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034318)

Cellular substructure

Membrane (HMDB: HMDB0034318)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034318)

Source

Exogenous

Food

Food (HMDB: HMDB0034318)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0034318)

Not Available

Nutrient (HMDB: HMDB0034318)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	230 - 240 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0062 g/L	ALOGPS
logP	3.47	ALOGPS
logP	6.6	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	172.59 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	140.71 m³·mol⁻¹	ChemAxon
Polarizability	50.36 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]+	221.103	31661259
DarkChem	[M-H]-	215.381	31661259
DeepCCS	[M+H]+	211.607	30932474
DeepCCS	[M-H]-	209.665	30932474
DeepCCS	[M-2H]-	242.907	30932474
DeepCCS	[M+Na]+	217.52	30932474
AllCCS	[M+H]+	220.5	32859911
AllCCS	[M+H-H2O]+	218.7	32859911
AllCCS	[M+NH4]+	222.2	32859911
AllCCS	[M+Na]+	222.6	32859911
AllCCS	[M-H]-	215.9	32859911
AllCCS	[M+Na-2H]-	216.0	32859911
AllCCS	[M+HCOO]-	216.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sennidin C	OCC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O	6024.1	Standard polar	33892256
Sennidin C	OCC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O	3089.6	Standard non polar	33892256
Sennidin C	OCC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O	5167.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sennidin C,1TMS,isomer #1	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	4801.9	Semi standard non polar	33892256
Sennidin C,1TMS,isomer #2	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(O)C=CC=C1C2C1C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(C(=O)O)C=C21	4811.0	Semi standard non polar	33892256
Sennidin C,1TMS,isomer #3	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(CO)C=C1C2C1C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(C(=O)O)C=C21	4880.7	Semi standard non polar	33892256
Sennidin C,1TMS,isomer #4	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(C(=O)O)C=C1C2C1C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(CO)C=C21	4881.0	Semi standard non polar	33892256
Sennidin C,1TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(O)C=CC=C1C2C1C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(CO)C=C21	4806.3	Semi standard non polar	33892256
Sennidin C,1TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO)C=C43)C2=C1	4811.6	Semi standard non polar	33892256
Sennidin C,2TMS,isomer #1	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	4637.2	Semi standard non polar	33892256
Sennidin C,2TMS,isomer #10	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(CO)C=C1C2C1C2=CC(C(=O)O)=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)C=CC=C21	4751.4	Semi standard non polar	33892256
Sennidin C,2TMS,isomer #11	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(CO)C=C1C2C1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C21	4682.7	Semi standard non polar	33892256
Sennidin C,2TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(CO)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4674.2	Semi standard non polar	33892256
Sennidin C,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=C1C2C1C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(CO)C=C21	4724.9	Semi standard non polar	33892256
Sennidin C,2TMS,isomer #14	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO)C=C43)C2=C1	4676.1	Semi standard non polar	33892256
Sennidin C,2TMS,isomer #15	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO)C=C43)C2=C1	4623.6	Semi standard non polar	33892256
Sennidin C,2TMS,isomer #2	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4689.6	Semi standard non polar	33892256
Sennidin C,2TMS,isomer #3	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4614.3	Semi standard non polar	33892256
Sennidin C,2TMS,isomer #4	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C1	4640.6	Semi standard non polar	33892256
Sennidin C,2TMS,isomer #5	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	4691.2	Semi standard non polar	33892256
Sennidin C,2TMS,isomer #6	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=C(CO)C=C1C2C1C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(C(=O)O)C=C21	4737.3	Semi standard non polar	33892256
Sennidin C,2TMS,isomer #7	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(C(=O)O)C=C1C2C1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C21	4692.9	Semi standard non polar	33892256
Sennidin C,2TMS,isomer #8	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(O)C=CC=C1C2C1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C21	4617.2	Semi standard non polar	33892256
Sennidin C,2TMS,isomer #9	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO)C=C43)C2=C1	4625.4	Semi standard non polar	33892256
Sennidin C,3TMS,isomer #1	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4564.8	Semi standard non polar	33892256
Sennidin C,3TMS,isomer #10	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C1	4553.6	Semi standard non polar	33892256
Sennidin C,3TMS,isomer #11	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(C(=O)O)C=C1C2C1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C21	4639.6	Semi standard non polar	33892256
Sennidin C,3TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(O)C=CC=C1C2C1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)C=C(CO)C=C21	4561.6	Semi standard non polar	33892256
Sennidin C,3TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO)C=C43)C2=C1	4569.9	Semi standard non polar	33892256
Sennidin C,3TMS,isomer #14	C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(O)C=CC=C1C2C1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C21	4563.1	Semi standard non polar	33892256
Sennidin C,3TMS,isomer #15	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO)C=C43)C2=C1	4536.0	Semi standard non polar	33892256
Sennidin C,3TMS,isomer #16	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO)C=C43)C2=C1	4483.0	Semi standard non polar	33892256
Sennidin C,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC(CO)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4583.6	Semi standard non polar	33892256
Sennidin C,3TMS,isomer #18	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(CO)C=C1C2C1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C21	4621.5	Semi standard non polar	33892256
Sennidin C,3TMS,isomer #19	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(CO)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4529.6	Semi standard non polar	33892256
Sennidin C,3TMS,isomer #2	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4494.1	Semi standard non polar	33892256
Sennidin C,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=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO)C=C43)C2=C1	4562.6	Semi standard non polar	33892256
Sennidin C,3TMS,isomer #3	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C1	4516.8	Semi standard non polar	33892256
Sennidin C,3TMS,isomer #4	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	4597.1	Semi standard non polar	33892256
Sennidin C,3TMS,isomer #5	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(C(=O)O[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4553.4	Semi standard non polar	33892256
Sennidin C,3TMS,isomer #6	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=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	4578.5	Semi standard non polar	33892256
Sennidin C,3TMS,isomer #7	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4610.1	Semi standard non polar	33892256
Sennidin C,3TMS,isomer #8	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=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	4494.0	Semi standard non polar	33892256
Sennidin C,3TMS,isomer #9	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4548.3	Semi standard non polar	33892256
Sennidin C,4TMS,isomer #1	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(C(=O)O[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4442.7	Semi standard non polar	33892256
Sennidin C,4TMS,isomer #10	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=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	4429.8	Semi standard non polar	33892256
Sennidin C,4TMS,isomer #11	C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=C(CO)C=C1C2C1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C21	4514.6	Semi standard non polar	33892256
Sennidin C,4TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO)C=C43)C2=C1	4496.9	Semi standard non polar	33892256
Sennidin C,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO)C=C43)C2=C1	4435.5	Semi standard non polar	33892256
Sennidin C,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=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO)C=C43)C2=C1	4432.9	Semi standard non polar	33892256
Sennidin C,4TMS,isomer #15	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC(CO)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4486.7	Semi standard non polar	33892256
Sennidin C,4TMS,isomer #2	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=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	4460.2	Semi standard non polar	33892256
Sennidin C,4TMS,isomer #3	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4512.5	Semi standard non polar	33892256
Sennidin C,4TMS,isomer #4	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=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	4383.0	Semi standard non polar	33892256
Sennidin C,4TMS,isomer #5	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(C(=O)O)C=C43)C2=C1	4455.5	Semi standard non polar	33892256
Sennidin C,4TMS,isomer #6	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C)C=C43)C2=C1	4472.8	Semi standard non polar	33892256
Sennidin C,4TMS,isomer #7	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=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	4458.1	Semi standard non polar	33892256
Sennidin C,4TMS,isomer #8	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC(C(=O)O[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4488.7	Semi standard non polar	33892256
Sennidin C,4TMS,isomer #9	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=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	4505.1	Semi standard non polar	33892256
Sennidin C,5TMS,isomer #1	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=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	4377.5	Semi standard non polar	33892256
Sennidin C,5TMS,isomer #2	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC(C(=O)O[Si](C)(C)C)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C)C=CC=C43)C2=C1	4422.3	Semi standard non polar	33892256
Sennidin C,5TMS,isomer #3	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=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	4454.0	Semi standard non polar	33892256
Sennidin C,5TMS,isomer #4	C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=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	4372.5	Semi standard non polar	33892256
Sennidin C,5TMS,isomer #5	C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=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	4418.1	Semi standard non polar	33892256
Sennidin C,5TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C)C=C(CO)C=C43)C2=C1	4428.6	Semi standard non polar	33892256
Sennidin C,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	5001.9	Semi standard non polar	33892256
Sennidin C,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(O)C=CC=C1C2C1C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(C(=O)O)C=C21	5006.6	Semi standard non polar	33892256
Sennidin C,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(CO)C=C1C2C1C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(C(=O)O)C=C21	5076.7	Semi standard non polar	33892256
Sennidin C,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(C(=O)O)C=C1C2C1C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(CO)C=C21	5077.1	Semi standard non polar	33892256
Sennidin C,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(O)C=CC=C1C2C1C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(CO)C=C21	5000.6	Semi standard non polar	33892256
Sennidin C,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO)C=C43)C2=C1	5044.4	Semi standard non polar	33892256
Sennidin C,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	5035.0	Semi standard non polar	33892256
Sennidin C,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(CO)C=C1C2C1C2=CC(C(=O)O)=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=CC=C21	5197.2	Semi standard non polar	33892256
Sennidin C,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(CO)C=C1C2C1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C21	5094.7	Semi standard non polar	33892256
Sennidin C,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(CO)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	5125.2	Semi standard non polar	33892256
Sennidin C,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=C1C2C1C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(CO)C=C21	5147.6	Semi standard non polar	33892256
Sennidin C,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=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO)C=C43)C2=C1	5130.4	Semi standard non polar	33892256
Sennidin C,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=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO)C=C43)C2=C1	5041.3	Semi standard non polar	33892256
Sennidin C,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	5120.8	Semi standard non polar	33892256
Sennidin C,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C1	5016.0	Semi standard non polar	33892256
Sennidin C,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C43)C2=C1	5080.9	Semi standard non polar	33892256
Sennidin C,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	5122.2	Semi standard non polar	33892256
Sennidin C,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C1C2C1C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(C(=O)O)C=C21	5165.3	Semi standard non polar	33892256
Sennidin C,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(C(=O)O)C=C1C2C1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C21	5112.6	Semi standard non polar	33892256
Sennidin C,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(O)C=CC=C1C2C1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C21	5003.1	Semi standard non polar	33892256
Sennidin C,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C43)C2=C1	5049.7	Semi standard non polar	33892256
Sennidin C,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	5119.2	Semi standard non polar	33892256
Sennidin C,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C43)C2=C1	5144.1	Semi standard non polar	33892256
Sennidin C,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(C(=O)O)C=C1C2C1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C21	5228.6	Semi standard non polar	33892256
Sennidin C,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC2=C1C(=O)C1=C(O)C=CC=C1C2C1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C21	5109.1	Semi standard non polar	33892256
Sennidin C,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C43)C2=C1	5159.9	Semi standard non polar	33892256
Sennidin C,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(O)C=CC=C1C2C1C2=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	5109.6	Semi standard non polar	33892256
Sennidin C,3TBDMS,isomer #15	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=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C43)C2=C1	5112.9	Semi standard non polar	33892256
Sennidin C,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=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C43)C2=C1	5025.9	Semi standard non polar	33892256
Sennidin C,3TBDMS,isomer #17	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=C3C(C3C4=CC(CO)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	5181.4	Semi standard non polar	33892256
Sennidin C,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(CO)C=C1C2C1C2=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	5201.5	Semi standard non polar	33892256
Sennidin C,3TBDMS,isomer #19	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=C3C(C3C4=CC(CO)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	5097.2	Semi standard non polar	33892256
Sennidin C,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C1	5020.4	Semi standard non polar	33892256
Sennidin C,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=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(CO)C=C43)C2=C1	5145.7	Semi standard non polar	33892256
Sennidin C,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C43)C2=C1	5076.6	Semi standard non polar	33892256
Sennidin C,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O)C=C(C(=O)O)C=C43)C2=C1	5165.7	Semi standard non polar	33892256
Sennidin C,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=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	5139.0	Semi standard non polar	33892256
Sennidin C,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=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	5149.0	Semi standard non polar	33892256
Sennidin C,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3C4=CC(C(=O)O)=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC=C43)C2=C1	5207.7	Semi standard non polar	33892256
Sennidin C,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3C4=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	5053.8	Semi standard non polar	33892256
Sennidin C,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3C4=CC=CC(O)=C4C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C43)C2=C1	5101.0	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 C GC-MS (Non-derivatized) - 70eV, Positive	splash10-052e-0120920000-d98f5714309c2eea94b9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sennidin C GC-MS (2 TMS) - 70eV, Positive	splash10-0udi-3000029000-5530070a3060249a7d04	2017-10-06	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 C 10V, Positive-QTOF	splash10-0a6r-0000390000-d0da170e6638dc0ebe1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennidin C 20V, Positive-QTOF	splash10-0a6r-0352980000-a6f3ea850384331fc873	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennidin C 40V, Positive-QTOF	splash10-03y0-0464910000-64cb712be89f901e77f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennidin C 10V, Negative-QTOF	splash10-00di-0000490000-b5240edf238b34ebbca9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennidin C 20V, Negative-QTOF	splash10-076v-0000940000-bc2dd5330b48cf00a17e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennidin C 40V, Negative-QTOF	splash10-0002-1012900000-faa0deb3f65d5d00515d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennidin C 10V, Positive-QTOF	splash10-0a6r-0000190000-2ed2c85f9d26f104b8ec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennidin C 20V, Positive-QTOF	splash10-056r-0010190000-d5121cba2a6279493168	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennidin C 40V, Positive-QTOF	splash10-0pba-0140920000-b098a7951ae3400658fa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennidin C 10V, Negative-QTOF	splash10-00di-0000090000-6d6cec1fb6b449a5eda1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennidin C 20V, Negative-QTOF	splash10-05fr-0000290000-9d802b980757791babc7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennidin C 40V, Negative-QTOF	splash10-03fs-0000910000-cf2cbc10e9fa3c66cf9b	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5321255

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Sennidin C (HMDB0034318)

MOL for HMDB0034318 (Sennidin C)

3D MOL for HMDB0034318 (Sennidin C)

3D SDF for HMDB0034318 (Sennidin C)

3D-SDF for HMDB0034318 (Sennidin C)

PDB for HMDB0034318 (Sennidin C)

3D PDB for HMDB0034318 (Sennidin C)

SMILES for HMDB0034318 (Sennidin C)

INCHI for HMDB0034318 (Sennidin C)

Structure for HMDB0034318 (Sennidin C)

3D Structure for HMDB0034318 (Sennidin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra