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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:30:14 UTC

Update Date

2021-09-26 23:15:00 UTC

HMDB ID

HMDB0258237

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sennaglucosides

Description

4,4'-dihydroxy-10,10'-dioxo-5,5'-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid 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 4,4'-dihydroxy-10,10'-dioxo-5,5'-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sennaglucosides is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sennaglucosides is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004171508022D          

 62 69  0  0  0  0            999 V2000
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   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
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   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
    2.1434    2.0625    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
    2.8579    0.8250    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
    4.2868    0.8250    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
    5.0013   -0.4125    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
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   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
    2.1434   -0.4125    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   -0.4125    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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    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
    5.7158    3.3000    0.0000 O   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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   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
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   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
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 31  2  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 13 40  1  0  0  0  0
 34 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 12 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 44 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
  7 53  1  0  0  0  0
 11 53  2  0  0  0  0
 46 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
  5 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
  3 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END

HMDB0258238
     RDKit          3D
sennoside
100107  0  0  0  0  0  0  0  0999 V2000
    3.0646    4.6653    5.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    4.5498    4.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692    5.3571    4.8605 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    3.5979    3.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.8050    3.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729    1.9009    2.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059    1.1597    2.9713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    1.8358    1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461    2.6240    1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473    3.5184    2.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700    2.5812    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546    2.4630    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797    3.3636    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496    4.7199    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863    5.6056   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577    7.0026   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339    7.7736   -1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    7.4827    0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949    5.1594   -0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270    3.8500   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7220    3.3870   -1.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    2.9773   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961    1.6014   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062    1.2286   -0.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    0.6513    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784   -0.6721    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8900   -1.0099    0.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842   -2.2630    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7142   -2.2206    0.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2200   -3.4690    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6764   -3.4193    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4759   -2.8812    0.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1034   -4.4157   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2875   -5.1392   -0.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8749   -3.6667   -1.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0713   -3.0385   -1.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553   -2.6632   -1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6420   -3.2402   -1.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -1.5741    1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585   -1.1923    1.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357    0.1255    1.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245    1.0602    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881    1.6260   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422    1.5471   -1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416    0.6553   -2.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622   -0.1444   -2.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352   -0.1007   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604   -0.8738   -1.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671   -1.8321   -2.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2968   -3.0982   -1.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124   -3.6531   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2825   -3.9268    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540   -2.8036    1.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -3.0641   -1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2428   -3.7439   -2.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393   -1.6131   -1.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8928   -1.3822   -2.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5700   -1.3710   -2.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270   -0.0644   -3.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945    0.8238   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    0.8844    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2553    0.1415    0.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086    5.9802    4.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610    2.8642    4.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3776    0.4848    2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    4.1613    2.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361    3.5936    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935    2.8008    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346    5.1229    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639    7.6453    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8805    5.8239   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536    4.0092   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9043   -3.0914    0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6665   -3.9363    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8025   -2.8721    2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0513   -4.4514    1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3180   -2.5656    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111   -5.1585    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5957   -5.1564   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6710   -4.4399   -2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0017   -2.9195   -2.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0446   -1.7364   -1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398   -3.0833   -2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412   -2.6002    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159   -1.9198    2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    0.3438    2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480    2.1873   -1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    0.5896   -3.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659   -0.8460   -3.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586   -1.8761   -3.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431   -4.7204   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2226   -4.3978    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642   -4.6526    0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8604   -2.4711    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
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 59100  1  0
M  END


  Mrv1533004171508022D          

 62 69  0  0  0  0            999 V2000
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    3.3000    0.0000 O   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
    2.1434    2.0625    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
    2.8579    0.8250    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
    4.2868    0.8250    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
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    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    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
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 O   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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   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
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 31  2  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
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 39 40  2  0  0  0  0
 13 40  1  0  0  0  0
 34 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 12 44  1  0  0  0  0
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 44 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
  7 53  1  0  0  0  0
 11 53  2  0  0  0  0
 46 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
  5 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
  3 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258237

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C=C2C3C2C3=CC=CC(OC4OC(CO)C(O)C(O)C4O)=C3C(=O)C3=C(O)C=C(C=C23)C(O)=O)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)

> <INCHI_KEY>
IPQVTOJGNYVQEO-UHFFFAOYSA-N

> <FORMULA>
C42H38O20

> <MOLECULAR_WEIGHT>
862.746

> <EXACT_MASS>
862.195643624

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
81.35560627932855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(2-carboxy-4-hydroxy-10-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl)-4-hydroxy-10-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.188237431333333

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8286719029927974

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2266170035476938

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9540754237026876

> <JCHEM_POLAR_SURFACE_AREA>
347.96000000000004

> <JCHEM_REFRACTIVITY>
205.44320000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(2-carboxy-4-hydroxy-10-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-anthracen-9-yl)-4-hydroxy-10-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-anthracene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258238
     RDKit          3D
sennoside
100107  0  0  0  0  0  0  0  0999 V2000
    3.0646    4.6653    5.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    4.5498    4.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692    5.3571    4.8605 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    3.5979    3.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.8050    3.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729    1.9009    2.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059    1.1597    2.9713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    1.8358    1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461    2.6240    1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473    3.5184    2.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700    2.5812    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546    2.4630    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797    3.3636    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496    4.7199    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863    5.6056   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577    7.0026   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339    7.7736   -1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    7.4827    0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949    5.1594   -0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270    3.8500   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7220    3.3870   -1.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    2.9773   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961    1.6014   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062    1.2286   -0.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    0.6513    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784   -0.6721    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8900   -1.0099    0.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842   -2.2630    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7142   -2.2206    0.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2200   -3.4690    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6764   -3.4193    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4759   -2.8812    0.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1034   -4.4157   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2875   -5.1392   -0.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8749   -3.6667   -1.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0713   -3.0385   -1.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553   -2.6632   -1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6420   -3.2402   -1.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -1.5741    1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585   -1.1923    1.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357    0.1255    1.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245    1.0602    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881    1.6260   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422    1.5471   -1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416    0.6553   -2.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622   -0.1444   -2.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352   -0.1007   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604   -0.8738   -1.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671   -1.8321   -2.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2968   -3.0982   -1.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124   -3.6531   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2825   -3.9268    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540   -2.8036    1.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -3.0641   -1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2428   -3.7439   -2.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393   -1.6131   -1.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8928   -1.3822   -2.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5700   -1.3710   -2.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270   -0.0644   -3.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945    0.8238   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    0.8844    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2553    0.1415    0.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086    5.9802    4.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610    2.8642    4.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3776    0.4848    2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    4.1613    2.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361    3.5936    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935    2.8008    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346    5.1229    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639    7.6453    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8805    5.8239   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536    4.0092   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9043   -3.0914    0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6665   -3.9363    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8025   -2.8721    2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0513   -4.4514    1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3180   -2.5656    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111   -5.1585    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5957   -5.1564   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6710   -4.4399   -2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0017   -2.9195   -2.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0446   -1.7364   -1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398   -3.0833   -2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412   -2.6002    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159   -1.9198    2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    0.3438    2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480    2.1873   -1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    0.5896   -3.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659   -0.8460   -3.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586   -1.8761   -3.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431   -4.7204   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2226   -4.3978    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642   -4.6526    0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8604   -2.4711    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4558   -3.3012   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   -4.5515   -2.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7894   -0.9196   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8827   -2.0505   -3.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256   -2.0105   -3.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416   -0.0676   -4.0350 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
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M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   61                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   57                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   53                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   53                                                  
CONECT   12   11   13   44                                                  
CONECT   13   12   14   40                                                  
CONECT   14   13   15   31                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   20   30                                                  
CONECT   30   29                                                            
CONECT   31   18   14   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   40                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   13   34                                                  
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   12   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   54                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   44   51                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51    7   11                                                  
CONECT   54   46   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57    5   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59    3   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  138    0
END

COMPND    HMDB0258238
HETATM    1  O1  UNL     1       3.065   4.665   5.887  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.292   4.550   4.907  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.169   5.357   4.860  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.531   3.598   3.812  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.647   2.805   3.868  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.873   1.901   2.825  1.00  0.00           C  
HETATM    7  O3  UNL     1       5.006   1.160   2.971  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.960   1.836   1.769  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.846   2.624   1.711  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.647   3.518   2.767  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.870   2.581   0.614  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.555   2.463   1.141  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.480   3.364   0.426  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.150   4.720   0.287  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.986   5.606  -0.359  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.658   7.003  -0.509  1.00  0.00           C  
HETATM   17  O4  UNL     1      -2.434   7.774  -1.097  1.00  0.00           O  
HETATM   18  O5  UNL     1      -0.477   7.483   0.005  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.195   5.159  -0.893  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.527   3.850  -0.766  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.722   3.387  -1.289  1.00  0.00           O  
HETATM   22  C16 UNL     1      -2.656   2.977  -0.105  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.096   1.601  -0.028  1.00  0.00           C  
HETATM   24  O7  UNL     1      -4.206   1.229  -0.530  1.00  0.00           O  
HETATM   25  C18 UNL     1      -2.220   0.651   0.649  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.678  -0.672   0.702  1.00  0.00           C  
HETATM   27  O8  UNL     1      -3.890  -1.010   0.132  1.00  0.00           O  
HETATM   28  C20 UNL     1      -4.484  -2.263   0.076  1.00  0.00           C  
HETATM   29  O9  UNL     1      -5.714  -2.221   0.750  1.00  0.00           O  
HETATM   30  C21 UNL     1      -6.220  -3.469   1.037  1.00  0.00           C  
HETATM   31  C22 UNL     1      -7.676  -3.419   1.439  1.00  0.00           C  
HETATM   32  O10 UNL     1      -8.476  -2.881   0.431  1.00  0.00           O  
HETATM   33  C23 UNL     1      -6.103  -4.416  -0.148  1.00  0.00           C  
HETATM   34  O11 UNL     1      -7.288  -5.139  -0.302  1.00  0.00           O  
HETATM   35  C24 UNL     1      -5.875  -3.667  -1.429  1.00  0.00           C  
HETATM   36  O12 UNL     1      -7.071  -3.039  -1.832  1.00  0.00           O  
HETATM   37  C25 UNL     1      -4.755  -2.663  -1.346  1.00  0.00           C  
HETATM   38  O13 UNL     1      -3.642  -3.240  -1.952  1.00  0.00           O  
HETATM   39  C26 UNL     1      -1.862  -1.574   1.337  1.00  0.00           C  
HETATM   40  C27 UNL     1      -0.659  -1.192   1.892  1.00  0.00           C  
HETATM   41  C28 UNL     1      -0.236   0.126   1.823  1.00  0.00           C  
HETATM   42  C29 UNL     1      -1.024   1.060   1.193  1.00  0.00           C  
HETATM   43  C30 UNL     1       1.188   1.626  -0.464  1.00  0.00           C  
HETATM   44  C31 UNL     1       0.342   1.547  -1.545  1.00  0.00           C  
HETATM   45  C32 UNL     1       0.642   0.655  -2.549  1.00  0.00           C  
HETATM   46  C33 UNL     1       1.762  -0.144  -2.481  1.00  0.00           C  
HETATM   47  C34 UNL     1       2.635  -0.101  -1.424  1.00  0.00           C  
HETATM   48  O14 UNL     1       3.760  -0.874  -1.310  1.00  0.00           O  
HETATM   49  C35 UNL     1       4.267  -1.832  -2.185  1.00  0.00           C  
HETATM   50  O15 UNL     1       4.297  -3.098  -1.699  1.00  0.00           O  
HETATM   51  C36 UNL     1       5.412  -3.653  -1.203  1.00  0.00           C  
HETATM   52  C37 UNL     1       5.283  -3.927   0.297  1.00  0.00           C  
HETATM   53  O16 UNL     1       5.054  -2.804   1.044  1.00  0.00           O  
HETATM   54  C38 UNL     1       6.728  -3.064  -1.548  1.00  0.00           C  
HETATM   55  O17 UNL     1       7.243  -3.744  -2.678  1.00  0.00           O  
HETATM   56  C39 UNL     1       6.739  -1.613  -1.901  1.00  0.00           C  
HETATM   57  O18 UNL     1       7.893  -1.382  -2.689  1.00  0.00           O  
HETATM   58  C40 UNL     1       5.570  -1.371  -2.833  1.00  0.00           C  
HETATM   59  O19 UNL     1       5.427  -0.064  -3.227  1.00  0.00           O  
HETATM   60  C41 UNL     1       2.295   0.824  -0.418  1.00  0.00           C  
HETATM   61  C42 UNL     1       3.250   0.884   0.706  1.00  0.00           C  
HETATM   62  O20 UNL     1       4.255   0.141   0.720  1.00  0.00           O  
HETATM   63  H1  UNL     1       1.009   5.980   4.053  1.00  0.00           H  
HETATM   64  H2  UNL     1       4.361   2.864   4.704  1.00  0.00           H  
HETATM   65  H3  UNL     1       5.378   0.485   2.407  1.00  0.00           H  
HETATM   66  H4  UNL     1       0.790   4.161   2.765  1.00  0.00           H  
HETATM   67  H5  UNL     1       0.936   3.594   0.108  1.00  0.00           H  
HETATM   68  H6  UNL     1      -0.593   2.801   2.222  1.00  0.00           H  
HETATM   69  H7  UNL     1      -0.235   5.123   0.682  1.00  0.00           H  
HETATM   70  H8  UNL     1      -0.264   7.645   0.976  1.00  0.00           H  
HETATM   71  H9  UNL     1      -3.880   5.824  -1.408  1.00  0.00           H  
HETATM   72  H10 UNL     1      -5.354   4.009  -1.765  1.00  0.00           H  
HETATM   73  H11 UNL     1      -3.904  -3.091   0.536  1.00  0.00           H  
HETATM   74  H12 UNL     1      -5.666  -3.936   1.874  1.00  0.00           H  
HETATM   75  H13 UNL     1      -7.803  -2.872   2.395  1.00  0.00           H  
HETATM   76  H14 UNL     1      -8.051  -4.451   1.607  1.00  0.00           H  
HETATM   77  H15 UNL     1      -9.318  -2.566   0.800  1.00  0.00           H  
HETATM   78  H16 UNL     1      -5.311  -5.159   0.025  1.00  0.00           H  
HETATM   79  H17 UNL     1      -7.596  -5.156  -1.229  1.00  0.00           H  
HETATM   80  H18 UNL     1      -5.671  -4.440  -2.224  1.00  0.00           H  
HETATM   81  H19 UNL     1      -7.002  -2.919  -2.811  1.00  0.00           H  
HETATM   82  H20 UNL     1      -5.045  -1.736  -1.921  1.00  0.00           H  
HETATM   83  H21 UNL     1      -3.640  -3.083  -2.942  1.00  0.00           H  
HETATM   84  H22 UNL     1      -2.141  -2.600   1.418  1.00  0.00           H  
HETATM   85  H23 UNL     1      -0.016  -1.920   2.397  1.00  0.00           H  
HETATM   86  H24 UNL     1       0.702   0.344   2.286  1.00  0.00           H  
HETATM   87  H25 UNL     1      -0.548   2.187  -1.630  1.00  0.00           H  
HETATM   88  H26 UNL     1      -0.019   0.590  -3.399  1.00  0.00           H  
HETATM   89  H27 UNL     1       1.966  -0.846  -3.304  1.00  0.00           H  
HETATM   90  H28 UNL     1       3.559  -1.876  -3.075  1.00  0.00           H  
HETATM   91  H29 UNL     1       5.443  -4.720  -1.630  1.00  0.00           H  
HETATM   92  H30 UNL     1       6.223  -4.398   0.646  1.00  0.00           H  
HETATM   93  H31 UNL     1       4.464  -4.653   0.474  1.00  0.00           H  
HETATM   94  H32 UNL     1       5.860  -2.471   1.498  1.00  0.00           H  
HETATM   95  H33 UNL     1       7.456  -3.301  -0.740  1.00  0.00           H  
HETATM   96  H34 UNL     1       6.737  -4.552  -2.872  1.00  0.00           H  
HETATM   97  H35 UNL     1       6.789  -0.920  -1.064  1.00  0.00           H  
HETATM   98  H36 UNL     1       7.883  -2.051  -3.439  1.00  0.00           H  
HETATM   99  H37 UNL     1       5.726  -2.010  -3.726  1.00  0.00           H  
HETATM  100  H38 UNL     1       4.842  -0.068  -4.035  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   63
CONECT    4    5    5   10
CONECT    5    6   64
CONECT    6    7    8    8
CONECT    7   65
CONECT    8    9   61
CONECT    9   10   10   11
CONECT   10   66
CONECT   11   12   43   67
CONECT   12   13   42   68
CONECT   13   14   14   22
CONECT   14   15   69
CONECT   15   16   19   19
CONECT   16   17   17   18
CONECT   18   70
CONECT   19   20   71
CONECT   20   21   22   22
CONECT   21   72
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   26   42
CONECT   26   27   39
CONECT   27   28
CONECT   28   29   37   73
CONECT   29   30
CONECT   30   31   33   74
CONECT   31   32   75   76
CONECT   32   77
CONECT   33   34   35   78
CONECT   34   79
CONECT   35   36   37   80
CONECT   36   81
CONECT   37   38   82
CONECT   38   83
CONECT   39   40   40   84
CONECT   40   41   85
CONECT   41   42   42   86
CONECT   43   44   44   60
CONECT   44   45   87
CONECT   45   46   46   88
CONECT   46   47   89
CONECT   47   48   60   60
CONECT   48   49
CONECT   49   50   58   90
CONECT   50   51
CONECT   51   52   54   91
CONECT   52   53   92   93
CONECT   53   94
CONECT   54   55   56   95
CONECT   55   96
CONECT   56   57   58   97
CONECT   57   98
CONECT   58   59   99
CONECT   59  100
CONECT   60   61
CONECT   61   62   62
END

HMDB0258238
     RDKit          3D
sennoside
100107  0  0  0  0  0  0  0  0999 V2000
    3.0646    4.6653    5.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    4.5498    4.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692    5.3571    4.8605 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    3.5979    3.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.8050    3.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729    1.9009    2.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059    1.1597    2.9713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    1.8358    1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461    2.6240    1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473    3.5184    2.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700    2.5812    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546    2.4630    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797    3.3636    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496    4.7199    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863    5.6056   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577    7.0026   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339    7.7736   -1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    7.4827    0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949    5.1594   -0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270    3.8500   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7220    3.3870   -1.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    2.9773   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961    1.6014   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062    1.2286   -0.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    0.6513    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784   -0.6721    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8900   -1.0099    0.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842   -2.2630    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7142   -2.2206    0.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2200   -3.4690    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6764   -3.4193    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4759   -2.8812    0.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1034   -4.4157   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2875   -5.1392   -0.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8749   -3.6667   -1.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0713   -3.0385   -1.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553   -2.6632   -1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6420   -3.2402   -1.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -1.5741    1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585   -1.1923    1.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357    0.1255    1.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245    1.0602    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881    1.6260   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422    1.5471   -1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416    0.6553   -2.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622   -0.1444   -2.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352   -0.1007   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604   -0.8738   -1.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671   -1.8321   -2.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2968   -3.0982   -1.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124   -3.6531   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2825   -3.9268    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540   -2.8036    1.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278   -3.0641   -1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2428   -3.7439   -2.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393   -1.6131   -1.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8928   -1.3822   -2.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5700   -1.3710   -2.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270   -0.0644   -3.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945    0.8238   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    0.8844    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2553    0.1415    0.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086    5.9802    4.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610    2.8642    4.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3776    0.4848    2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    4.1613    2.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361    3.5936    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935    2.8008    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346    5.1229    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639    7.6453    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8805    5.8239   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536    4.0092   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9043   -3.0914    0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6665   -3.9363    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8025   -2.8721    2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0513   -4.4514    1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3180   -2.5656    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111   -5.1585    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5957   -5.1564   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6710   -4.4399   -2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0017   -2.9195   -2.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0446   -1.7364   -1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398   -3.0833   -2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412   -2.6002    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159   -1.9198    2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    0.3438    2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480    2.1873   -1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    0.5896   -3.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659   -0.8460   -3.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586   -1.8761   -3.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431   -4.7204   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2226   -4.3978    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642   -4.6526    0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8604   -2.4711    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4558   -3.3012   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   -4.5515   -2.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7894   -0.9196   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8827   -2.0505   -3.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256   -2.0105   -3.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416   -0.0676   -4.0350 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  1  0
 16 17  2  0
 16 18  1  0
 15 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 26 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 11 43  1  0
 43 44  2  0
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 46 47  1  0
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 48 49  1  0
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 51 52  1  0
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 51 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 47 60  2  0
 60 61  1  0
 61 62  2  0
 10  4  1  0
 42 12  1  0
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 22 13  1  0
 42 25  1  0
 58 49  1  0
 37 28  1  0
  3 63  1  0
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 34 79  1  0
 35 80  1  0
 36 81  1  0
 37 82  1  0
 38 83  1  0
 39 84  1  0
 40 85  1  0
 41 86  1  0
 44 87  1  0
 45 88  1  0
 46 89  1  0
 49 90  1  0
 51 91  1  0
 52 92  1  0
 52 93  1  0
 53 94  1  0
 54 95  1  0
 55 96  1  0
 56 97  1  0
 57 98  1  0
 58 99  1  0
 59100  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,4'-Dihydroxy-10,10'-dioxo-5,5'-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylate	Generator
Pursennid	MeSH
Sennoside a	MeSH
Sennoside a and b, calcium salt	MeSH
Sennoside b	MeSH
Sennoside b, calcium salt	MeSH
ND-10	MeSH
Sennoside	MeSH
Sennoside a and b	MeSH
Sennoside a, calcium salt (1:1)	MeSH
ND 10	MeSH
Sennoside a, calcium salt	MeSH
Senokot	MeSH
Sennoside a calcium and sennoside b calcium	MeSH
Sennosides sennoside b	MeSH
Sennoside a calcium	MeSH
Sennoside a+b calcium	MeSH
Sennosides sennoside a	MeSH
(9R,9's)-5,5'-Bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo(9,9'-bianthracene)-2,2'-dicarboxylic acid	MeSH
(9R,9R)-5,5-Bis(beta-D-glucopyranosyloxy)-9,9,10,10-tetrahydro-4,4-dihydroxy-10,10-dioxo(9,9-bianthracene)-2,2-dicarboxylic acid	MeSH
Sennoside b calcium	MeSH
Sennosides	MeSH
Sennosides a and b	MeSH
Sennosides a and b acids	MeSH

Chemical Formula

C₄₂H₃₈O₂₀

Average Molecular Weight

862.746

Monoisotopic Molecular Weight

862.195643624

IUPAC Name

9-(2-carboxy-4-hydroxy-10-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl)-4-hydroxy-10-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylic acid

Traditional Name

9-(2-carboxy-4-hydroxy-10-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-anthracen-9-yl)-4-hydroxy-10-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-anthracene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(O)C=C(C=C2C3C2C3=CC=CC(OC4OC(CO)C(O)C(O)C4O)=C3C(=O)C3=C(O)C=C(C=C23)C(O)=O)C(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)

InChI Key

IPQVTOJGNYVQEO-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
Phenolic glycoside
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
Glycosyl compound
O-glycosyl compound
Hydroxybenzoic acid
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Vinylogous acid
Ketone
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Alcohol
Primary alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	0.94	ALOGPS
logP	1.19	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	347.96 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	205.44 m³·mol⁻¹	ChemAxon
Polarizability	81.36 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	297.571	30932474
DeepCCS	[M+Na]+	271.841	30932474
AllCCS	[M+H]+	266.1	32859911
AllCCS	[M+H-H2O]+	266.5	32859911
AllCCS	[M+NH4]+	265.7	32859911
AllCCS	[M+Na]+	265.6	32859911
AllCCS	[M-H]-	241.7	32859911
AllCCS	[M+Na-2H]-	245.4	32859911
AllCCS	[M+HCOO]-	249.5	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sennaglucosides 6V, Positive-QTOF	splash10-01p2-0014029240-8eed51bf761ee5079e67	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sennaglucosides 6V, Positive-QTOF	splash10-00dr-0094301000-9718c831fa5649005ec1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sennaglucosides 6V, Positive-QTOF	splash10-03di-0000000090-1bd0b04b288d1e20d03f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sennaglucosides 6V, Positive-QTOF	splash10-03di-0002001090-398271be6a426293523d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sennaglucosides 20V, Negative-QTOF	splash10-03di-0000001090-49ea15825f17aa180b7c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sennaglucosides 10V, Negative-QTOF	splash10-03di-0000000090-846387142135e14b55e2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sennaglucosides 6V, Positive-QTOF	splash10-000j-0017019240-266a766689f646fbefc0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sennaglucosides 6V, Negative-QTOF	splash10-03di-0002001090-890251e147c278df1db1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sennaglucosides 6V, Positive-QTOF	splash10-03di-0000000090-da7e40a3ab3703a0b7c2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sennaglucosides 6V, Positive-QTOF	splash10-00dr-0094400000-3b49f357e910e1f381e5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sennaglucosides 6V, Positive-QTOF	splash10-03di-0000000090-dae796a53c1c97327fe9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sennaglucosides 6V, Positive-QTOF	splash10-03di-0002000090-d7d363dbfaf0ba3dc104	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sennaglucosides 6V, Positive-QTOF	splash10-03di-0001000090-69b3fd6f2c364bcc1097	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sennaglucosides 40V, Negative-QTOF	splash10-000i-0049218040-6a39c7ee08b0e2ffee74	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sennaglucosides 6V, Positive-QTOF	splash10-01p2-0016119370-9a1e7760edc61797ab5d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sennaglucosides 6V, Positive-QTOF	splash10-00dr-0094400000-d28c812b8c463c505e54	2021-09-20	HMDB team, MONA	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5010

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Sennaglucosides (HMDB0258237)

MOL for HMDB0258237 (Sennaglucosides)

3D MOL for HMDB0258237 (Sennaglucosides)

3D SDF for HMDB0258237 (Sennaglucosides)

3D-SDF for HMDB0258237 (Sennaglucosides)

PDB for HMDB0258237 (Sennaglucosides)

3D PDB for HMDB0258237 (Sennaglucosides)

SMILES for HMDB0258237 (Sennaglucosides)

INCHI for HMDB0258237 (Sennaglucosides)

Structure for HMDB0258237 (Sennaglucosides)

3D Structure for HMDB0258237 (Sennaglucosides)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra