Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:58 UTC

Update Date

2022-03-07 02:53:36 UTC

HMDB ID

HMDB0033144

Secondary Accession Numbers

HMDB33144

Metabolite Identification

Common Name

Sennoside E

Description

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

Structure

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


  Mrv0541 02241221312D          

 69 76  0  0  1  0            999 V2000
   -1.4076   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3082   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0227   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4516   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4516   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0227   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4503   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6931    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4076    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1220    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6931    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7358    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  6  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  2  0  0  0  0
  4 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 37 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 39 51  1  6  0  0  0
 51 52  1  0  0  0  0
 35 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 33 55  1  0  0  0  0
 34 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  2  0  0  0  0
 32 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 61 65  1  0  0  0  0
 65 66  2  0  0  0  0
 58 66  1  0  0  0  0
 66 67  1  0  0  0  0
 32 68  1  1  0  0  0
 29 69  1  1  0  0  0
M  END

HMDB0033144
     RDKit          3D
Sennoside E
105112  0  0  0  0  0  0  0  0999 V2000
   -7.4220   -0.5176   -4.7943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6599   -1.4183   -4.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0221   -2.2185   -5.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4366   -1.6329   -2.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649   -2.5552   -2.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0267   -0.8746   -2.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7755   -1.1182   -0.6005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2449    0.1508    0.0167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9379    0.2564    0.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278   -0.4612    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678   -1.6947    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0675   -2.3768    1.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -1.8542    1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493   -0.5855    1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135    0.0658    0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721    1.4201    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814    1.9898   -0.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    2.0283    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354    3.3470   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    4.0743   -0.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100    3.9840    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    3.2814    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    3.9868    0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    5.1884    0.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023    3.2867    1.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352    1.9761    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.3290    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662   -0.0791    1.3277 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7598   -0.9420    0.5112 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6786   -0.8445   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957   -1.0269   -1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   -0.9096   -3.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -1.0970   -3.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658   -1.3457   -3.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887   -0.9994   -5.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -0.6087   -3.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610   -0.4168   -3.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108   -0.1204   -3.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -0.5391   -1.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1334   -0.4093   -1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   -0.1354   -1.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592   -0.6069    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304   -0.5647    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5837   -0.2646    0.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9437   -0.2355    0.4678 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3477    1.0777    0.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5159    1.0025    1.5714 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1316    2.3280    1.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2995    2.1906    2.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4856    0.0112    1.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6374   -1.0992    1.8714 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2246   -0.4123   -0.3959 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5809    0.5909   -1.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8037   -0.8194   -0.5999 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7182   -2.2079   -0.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6763   -0.8173    2.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -1.1199    3.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -1.1565    2.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229   -0.8998    1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0062    0.5345    1.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3023    0.7623    0.7165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0901    1.5636    1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3878    1.7373    1.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9797   -0.5466    0.5068 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1236   -0.4083   -0.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0521   -1.5909   -0.0033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8675   -2.5377    1.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4089   -3.1458   -5.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0698   -1.9617   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4988    0.9821   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1549   -2.1663    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919   -3.3694    2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051   -2.4266    2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    3.9702   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997    5.0162   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613    3.7147    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    1.5173    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594   -0.0564    2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571   -2.0502    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -1.2947   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -0.1659   -5.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -0.5126   -4.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406    0.0690   -3.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0825   -0.8186    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1566    0.5868    2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    2.9686    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2871    2.9314    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    2.2076    3.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4959    0.5179    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927   -1.5593    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8738   -1.3089   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7344    1.4306   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221   -0.5592   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3234   -2.5158    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463   -0.7919    2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045   -1.3156    4.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514   -1.4055    3.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3396    1.3230   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6182    2.5450    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1610    1.0244    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3221    2.1628    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4271   -0.8312    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7652   -1.1435   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6084   -2.1536   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2865   -2.2378    1.8726 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 47 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 43 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
  8 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 61 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 66  7  1  0
 15 10  1  0
 27 18  1  0
 59 29  1  0
 28 14  1  0
 39 30  1  0
 59 42  1  0
 54 45  1  0
  3 68  1  0
  7 69  1  6
  8 70  1  6
 11 71  1  0
 12 72  1  0
 13 73  1  0
 20 74  1  0
 21 75  1  0
 25 76  1  0
 26 77  1  0
 28 78  1  1
 29 79  1  6
 31 80  1  0
 35 81  1  0
 36 82  1  0
 38 83  1  0
 45 84  1  1
 47 85  1  1
 48 86  1  0
 48 87  1  0
 49 88  1  0
 50 89  1  6
 51 90  1  0
 52 91  1  6
 53 92  1  0
 54 93  1  6
 55 94  1  0
 56 95  1  0
 57 96  1  0
 58 97  1  0
 61 98  1  6
 62 99  1  0
 62100  1  0
 63101  1  0
 64102  1  1
 65103  1  0
 66104  1  6
 67105  1  0
M  END


  Mrv0541 02241221312D          

 69 76  0  0  1  0            999 V2000
   -1.4076   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3082   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0227   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4516   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4516   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0227   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4503   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6931    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4076    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1220    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6931    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7358    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  6  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  2  0  0  0  0
  4 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 37 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 39 51  1  6  0  0  0
 51 52  1  0  0  0  0
 35 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 33 55  1  0  0  0  0
 34 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  2  0  0  0  0
 32 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 61 65  1  0  0  0  0
 65 66  2  0  0  0  0
 58 66  1  0  0  0  0
 66 67  1  0  0  0  0
 32 68  1  1  0  0  0
 29 69  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0033144

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(C2=CC(=CC(O)=C2C(=O)C2=C1C=CC=C2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@]1([H])C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)C(O)=O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H38O23/c45-11-23-31(49)35(53)37(55)43(65-23)63-21-5-1-3-15-25(17-7-13(39(56)57)9-19(47)27(17)33(51)29(15)21)26-16-4-2-6-22(30(16)34(52)28-18(26)8-14(40(58)59)10-20(28)48)64-44-38(67-42(62)41(60)61)36(54)32(50)24(12-46)66-44/h1-10,23-26,31-32,35-38,43-50,53-55H,11-12H2,(H,56,57)(H,58,59)(H,60,61)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,43-,44-/m1/s1

> <INCHI_KEY>
WCXZMEMQOKTKSI-WENVHRLESA-N

> <FORMULA>
C44H38O23

> <MOLECULAR_WEIGHT>
934.7587

> <EXACT_MASS>
934.180387522

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
87.33274555625094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.8222903199999996

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.23753069662448

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.745645448200713

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9540754237026876

> <JCHEM_POLAR_SURFACE_AREA>
391.33

> <JCHEM_REFRACTIVITY>
216.38960000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.48e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033144
     RDKit          3D
Sennoside E
105112  0  0  0  0  0  0  0  0999 V2000
   -7.4220   -0.5176   -4.7943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6599   -1.4183   -4.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0221   -2.2185   -5.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4366   -1.6329   -2.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649   -2.5552   -2.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0267   -0.8746   -2.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7755   -1.1182   -0.6005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2449    0.1508    0.0167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9379    0.2564    0.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278   -0.4612    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678   -1.6947    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0675   -2.3768    1.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -1.8542    1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493   -0.5855    1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135    0.0658    0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721    1.4201    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814    1.9898   -0.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    2.0283    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354    3.3470   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    4.0743   -0.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100    3.9840    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    3.2814    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    3.9868    0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    5.1884    0.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023    3.2867    1.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352    1.9761    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.3290    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662   -0.0791    1.3277 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7598   -0.9420    0.5112 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6786   -0.8445   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957   -1.0269   -1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   -0.9096   -3.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -1.0970   -3.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658   -1.3457   -3.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887   -0.9994   -5.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -0.6087   -3.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610   -0.4168   -3.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108   -0.1204   -3.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -0.5391   -1.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1334   -0.4093   -1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   -0.1354   -1.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592   -0.6069    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304   -0.5647    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5837   -0.2646    0.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9437   -0.2355    0.4678 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3477    1.0777    0.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5159    1.0025    1.5714 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1316    2.3280    1.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2995    2.1906    2.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4856    0.0112    1.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6374   -1.0992    1.8714 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2246   -0.4123   -0.3959 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5809    0.5909   -1.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8037   -0.8194   -0.5999 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7182   -2.2079   -0.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6763   -0.8173    2.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -1.1199    3.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -1.1565    2.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229   -0.8998    1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0062    0.5345    1.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3023    0.7623    0.7165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0901    1.5636    1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3878    1.7373    1.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9797   -0.5466    0.5068 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1236   -0.4083   -0.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0521   -1.5909   -0.0033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8675   -2.5377    1.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4089   -3.1458   -5.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0698   -1.9617   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4988    0.9821   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1549   -2.1663    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919   -3.3694    2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051   -2.4266    2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    3.9702   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997    5.0162   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613    3.7147    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    1.5173    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594   -0.0564    2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571   -2.0502    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -1.2947   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -0.1659   -5.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -0.5126   -4.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406    0.0690   -3.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0825   -0.8186    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1566    0.5868    2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    2.9686    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2871    2.9314    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    2.2076    3.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4959    0.5179    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927   -1.5593    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8738   -1.3089   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7344    1.4306   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221   -0.5592   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3234   -2.5158    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463   -0.7919    2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045   -1.3156    4.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514   -1.4055    3.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3396    1.3230   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6182    2.5450    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1610    1.0244    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3221    2.1628    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4271   -0.8312    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7652   -1.1435   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6084   -2.1536   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2865   -2.2378    1.8726 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 47 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 43 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
  8 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 61 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 66  7  1  0
 15 10  1  0
 27 18  1  0
 59 29  1  0
 28 14  1  0
 39 30  1  0
 59 42  1  0
 54 45  1  0
  3 68  1  0
  7 69  1  6
  8 70  1  6
 11 71  1  0
 12 72  1  0
 13 73  1  0
 20 74  1  0
 21 75  1  0
 25 76  1  0
 26 77  1  0
 28 78  1  1
 29 79  1  6
 31 80  1  0
 35 81  1  0
 36 82  1  0
 38 83  1  0
 45 84  1  1
 47 85  1  1
 48 86  1  0
 48 87  1  0
 49 88  1  0
 50 89  1  6
 51 90  1  0
 52 91  1  6
 53 92  1  0
 54 93  1  6
 55 94  1  0
 56 95  1  0
 57 96  1  0
 58 97  1  0
 61 98  1  6
 62 99  1  0
 62100  1  0
 63101  1  0
 64102  1  1
 65103  1  0
 66104  1  6
 67105  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -2.628  -3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.294  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.294  -0.770   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.040  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.040  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.373  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.373  -6.930   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.707  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.041  -5.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.041  -6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.375  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.375  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.708  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.042  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.042  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.708  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.708  -6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.042  -7.700   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.042  -9.240   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.376 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.376 -11.550   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.709 -12.320   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.709  -9.240   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.043 -10.010   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.709  -7.700   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.043  -6.930   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.376  -6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.376  -5.390   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.041  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.707  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.373  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.041  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.707   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.707   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.373   2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.373   3.850   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.040   4.620   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.294   3.850   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.628   4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.628   6.160   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.961   6.930   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.294   6.930   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.294   8.470   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.040   6.160   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.373   6.930   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.707   6.160   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.707   4.620   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.041   6.930   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.041   8.470   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.375   6.160   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -3.961   3.850   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.295   4.620   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.040   1.540   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.040   0.000   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.373  -0.770   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.041   2.310   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       4.041   3.850   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       5.375   1.540   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.375   0.000   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.708  -0.770   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.042   0.000   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       9.376  -0.770   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      10.709   0.000   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       9.376  -2.310   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       8.042   1.540   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       6.708   2.310   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       6.708   3.850   0.000  0.00  0.00           O+0
HETATM   68  H   UNK     0       2.707  -1.540   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.375  -1.540   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   31                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   30                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13   29                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18   28                                                  
CONECT   28   27                                                            
CONECT   29   12   30   32   69                                             
CONECT   30   29    8   31                                                  
CONECT   31   30    4                                                       
CONECT   32   29   33   59   68                                             
CONECT   33   32   34   55                                                  
CONECT   34   33   35   56                                                  
CONECT   35   34   36   53                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   51                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   37   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   39   52                                                       
CONECT   52   51                                                            
CONECT   53   35   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   33                                                       
CONECT   56   34   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   66                                                  
CONECT   59   58   32   60                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   65                                                  
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   61   66                                                       
CONECT   66   65   58   67                                                  
CONECT   67   66                                                            
CONECT   68   32                                                            
CONECT   69   29                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  152    0
END

COMPND    HMDB0033144
HETATM    1  O1  UNL     1      -7.422  -0.518  -4.794  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.660  -1.418  -4.402  1.00  0.00           C  
HETATM    3  O2  UNL     1      -6.022  -2.218  -5.343  1.00  0.00           O  
HETATM    4  C2  UNL     1      -6.437  -1.633  -2.991  1.00  0.00           C  
HETATM    5  O3  UNL     1      -5.665  -2.555  -2.607  1.00  0.00           O  
HETATM    6  O4  UNL     1      -7.027  -0.875  -2.002  1.00  0.00           O  
HETATM    7  C3  UNL     1      -6.775  -1.118  -0.601  1.00  0.00           C  
HETATM    8  C4  UNL     1      -6.245   0.151   0.017  1.00  0.00           C  
HETATM    9  O5  UNL     1      -4.938   0.256   0.286  1.00  0.00           O  
HETATM   10  C5  UNL     1      -3.928  -0.461   0.827  1.00  0.00           C  
HETATM   11  C6  UNL     1      -4.168  -1.695   1.370  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.068  -2.377   1.904  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.812  -1.854   1.892  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.549  -0.585   1.338  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.614   0.066   0.826  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.472   1.420   0.287  1.00  0.00           C  
HETATM   17  O6  UNL     1      -3.481   1.990  -0.187  1.00  0.00           O  
HETATM   18  C12 UNL     1      -1.143   2.028   0.337  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.035   3.347  -0.101  1.00  0.00           C  
HETATM   20  O7  UNL     1      -2.044   4.074  -0.641  1.00  0.00           O  
HETATM   21  C14 UNL     1       0.210   3.984   0.021  1.00  0.00           C  
HETATM   22  C15 UNL     1       1.249   3.281   0.561  1.00  0.00           C  
HETATM   23  C16 UNL     1       2.544   3.987   0.672  1.00  0.00           C  
HETATM   24  O8  UNL     1       2.680   5.188   0.283  1.00  0.00           O  
HETATM   25  O9  UNL     1       3.602   3.287   1.217  1.00  0.00           O  
HETATM   26  C17 UNL     1       1.135   1.976   0.992  1.00  0.00           C  
HETATM   27  C18 UNL     1      -0.073   1.329   0.881  1.00  0.00           C  
HETATM   28  C19 UNL     1      -0.166  -0.079   1.328  1.00  0.00           C  
HETATM   29  C20 UNL     1       0.760  -0.942   0.511  1.00  0.00           C  
HETATM   30  C21 UNL     1       0.679  -0.845  -0.936  1.00  0.00           C  
HETATM   31  C22 UNL     1      -0.496  -1.027  -1.605  1.00  0.00           C  
HETATM   32  C23 UNL     1      -0.575  -0.910  -3.003  1.00  0.00           C  
HETATM   33  C24 UNL     1      -1.836  -1.097  -3.691  1.00  0.00           C  
HETATM   34  O10 UNL     1      -2.866  -1.346  -3.035  1.00  0.00           O  
HETATM   35  O11 UNL     1      -1.889  -0.999  -5.057  1.00  0.00           O  
HETATM   36  C25 UNL     1       0.534  -0.609  -3.731  1.00  0.00           C  
HETATM   37  C26 UNL     1       1.761  -0.417  -3.074  1.00  0.00           C  
HETATM   38  O12 UNL     1       2.811  -0.120  -3.890  1.00  0.00           O  
HETATM   39  C27 UNL     1       1.816  -0.539  -1.683  1.00  0.00           C  
HETATM   40  C28 UNL     1       3.133  -0.409  -1.075  1.00  0.00           C  
HETATM   41  O13 UNL     1       4.188  -0.135  -1.707  1.00  0.00           O  
HETATM   42  C29 UNL     1       3.259  -0.607   0.360  1.00  0.00           C  
HETATM   43  C30 UNL     1       4.530  -0.565   0.957  1.00  0.00           C  
HETATM   44  O14 UNL     1       5.584  -0.265   0.157  1.00  0.00           O  
HETATM   45  C31 UNL     1       6.944  -0.236   0.468  1.00  0.00           C  
HETATM   46  O15 UNL     1       7.348   1.078   0.801  1.00  0.00           O  
HETATM   47  C32 UNL     1       8.516   1.003   1.571  1.00  0.00           C  
HETATM   48  C33 UNL     1       9.132   2.328   1.874  1.00  0.00           C  
HETATM   49  O16 UNL     1      10.300   2.191   2.645  1.00  0.00           O  
HETATM   50  C34 UNL     1       9.486   0.011   1.027  1.00  0.00           C  
HETATM   51  O17 UNL     1       9.637  -1.099   1.871  1.00  0.00           O  
HETATM   52  C35 UNL     1       9.225  -0.412  -0.396  1.00  0.00           C  
HETATM   53  O18 UNL     1       9.581   0.591  -1.308  1.00  0.00           O  
HETATM   54  C36 UNL     1       7.804  -0.819  -0.600  1.00  0.00           C  
HETATM   55  O19 UNL     1       7.718  -2.208  -0.524  1.00  0.00           O  
HETATM   56  C37 UNL     1       4.676  -0.817   2.279  1.00  0.00           C  
HETATM   57  C38 UNL     1       3.540  -1.120   3.035  1.00  0.00           C  
HETATM   58  C39 UNL     1       2.305  -1.156   2.441  1.00  0.00           C  
HETATM   59  C40 UNL     1       2.123  -0.900   1.080  1.00  0.00           C  
HETATM   60  O20 UNL     1      -7.006   0.534   1.147  1.00  0.00           O  
HETATM   61  C41 UNL     1      -8.302   0.762   0.717  1.00  0.00           C  
HETATM   62  C42 UNL     1      -9.090   1.564   1.743  1.00  0.00           C  
HETATM   63  O21 UNL     1     -10.388   1.737   1.210  1.00  0.00           O  
HETATM   64  C43 UNL     1      -8.980  -0.547   0.507  1.00  0.00           C  
HETATM   65  O22 UNL     1     -10.124  -0.408  -0.317  1.00  0.00           O  
HETATM   66  C44 UNL     1      -8.052  -1.591  -0.003  1.00  0.00           C  
HETATM   67  O23 UNL     1      -7.868  -2.538   1.006  1.00  0.00           O  
HETATM   68  H1  UNL     1      -6.409  -3.146  -5.528  1.00  0.00           H  
HETATM   69  H2  UNL     1      -6.070  -1.962  -0.604  1.00  0.00           H  
HETATM   70  H3  UNL     1      -6.499   0.982  -0.742  1.00  0.00           H  
HETATM   71  H4  UNL     1      -5.155  -2.166   1.434  1.00  0.00           H  
HETATM   72  H5  UNL     1      -3.292  -3.369   2.336  1.00  0.00           H  
HETATM   73  H6  UNL     1      -1.005  -2.427   2.318  1.00  0.00           H  
HETATM   74  H7  UNL     1      -2.968   3.970  -0.865  1.00  0.00           H  
HETATM   75  H8  UNL     1       0.300   5.016  -0.320  1.00  0.00           H  
HETATM   76  H9  UNL     1       4.461   3.715   1.496  1.00  0.00           H  
HETATM   77  H10 UNL     1       2.011   1.517   1.438  1.00  0.00           H  
HETATM   78  H11 UNL     1       0.159  -0.056   2.402  1.00  0.00           H  
HETATM   79  H12 UNL     1       0.457  -2.050   0.697  1.00  0.00           H  
HETATM   80  H13 UNL     1      -1.426  -1.295  -1.149  1.00  0.00           H  
HETATM   81  H14 UNL     1      -2.096  -0.166  -5.593  1.00  0.00           H  
HETATM   82  H15 UNL     1       0.492  -0.513  -4.823  1.00  0.00           H  
HETATM   83  H16 UNL     1       3.741   0.069  -3.818  1.00  0.00           H  
HETATM   84  H17 UNL     1       7.082  -0.819   1.422  1.00  0.00           H  
HETATM   85  H18 UNL     1       8.157   0.587   2.561  1.00  0.00           H  
HETATM   86  H19 UNL     1       8.463   2.969   2.521  1.00  0.00           H  
HETATM   87  H20 UNL     1       9.287   2.931   0.964  1.00  0.00           H  
HETATM   88  H21 UNL     1      10.099   2.208   3.621  1.00  0.00           H  
HETATM   89  H22 UNL     1      10.496   0.518   1.024  1.00  0.00           H  
HETATM   90  H23 UNL     1      10.493  -1.559   1.745  1.00  0.00           H  
HETATM   91  H24 UNL     1       9.874  -1.309  -0.589  1.00  0.00           H  
HETATM   92  H25 UNL     1       9.734   1.431  -0.830  1.00  0.00           H  
HETATM   93  H26 UNL     1       7.422  -0.559  -1.618  1.00  0.00           H  
HETATM   94  H27 UNL     1       8.323  -2.516   0.185  1.00  0.00           H  
HETATM   95  H28 UNL     1       5.646  -0.792   2.781  1.00  0.00           H  
HETATM   96  H29 UNL     1       3.705  -1.316   4.090  1.00  0.00           H  
HETATM   97  H30 UNL     1       1.451  -1.406   3.082  1.00  0.00           H  
HETATM   98  H31 UNL     1      -8.340   1.323  -0.245  1.00  0.00           H  
HETATM   99  H32 UNL     1      -8.618   2.545   1.946  1.00  0.00           H  
HETATM  100  H33 UNL     1      -9.161   1.024   2.706  1.00  0.00           H  
HETATM  101  H34 UNL     1     -10.322   2.163   0.332  1.00  0.00           H  
HETATM  102  H35 UNL     1      -9.427  -0.831   1.507  1.00  0.00           H  
HETATM  103  H36 UNL     1     -10.765  -1.144  -0.088  1.00  0.00           H  
HETATM  104  H37 UNL     1      -8.608  -2.154  -0.812  1.00  0.00           H  
HETATM  105  H38 UNL     1      -8.287  -2.238   1.873  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   68
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   66   69
CONECT    8    9   60   70
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12   71
CONECT   12   13   13   72
CONECT   13   14   73
CONECT   14   15   15   28
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   19   27
CONECT   19   20   21
CONECT   20   74
CONECT   21   22   22   75
CONECT   22   23   26
CONECT   23   24   24   25
CONECT   25   76
CONECT   26   27   27   77
CONECT   27   28
CONECT   28   29   78
CONECT   29   30   59   79
CONECT   30   31   31   39
CONECT   31   32   80
CONECT   32   33   36   36
CONECT   33   34   34   35
CONECT   35   81
CONECT   36   37   82
CONECT   37   38   39   39
CONECT   38   83
CONECT   39   40
CONECT   40   41   41   42
CONECT   42   43   43   59
CONECT   43   44   56
CONECT   44   45
CONECT   45   46   54   84
CONECT   46   47
CONECT   47   48   50   85
CONECT   48   49   86   87
CONECT   49   88
CONECT   50   51   52   89
CONECT   51   90
CONECT   52   53   54   91
CONECT   53   92
CONECT   54   55   93
CONECT   55   94
CONECT   56   57   57   95
CONECT   57   58   96
CONECT   58   59   59   97
CONECT   60   61
CONECT   61   62   64   98
CONECT   62   63   99  100
CONECT   63  101
CONECT   64   65   66  102
CONECT   65  103
CONECT   66   67  104
CONECT   67  105
END

HMDB0033144
     RDKit          3D
Sennoside E
105112  0  0  0  0  0  0  0  0999 V2000
   -7.4220   -0.5176   -4.7943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6599   -1.4183   -4.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0221   -2.2185   -5.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4366   -1.6329   -2.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649   -2.5552   -2.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0267   -0.8746   -2.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7755   -1.1182   -0.6005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2449    0.1508    0.0167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9379    0.2564    0.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278   -0.4612    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678   -1.6947    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0675   -2.3768    1.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -1.8542    1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493   -0.5855    1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135    0.0658    0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721    1.4201    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814    1.9898   -0.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    2.0283    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354    3.3470   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    4.0743   -0.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100    3.9840    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    3.2814    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    3.9868    0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    5.1884    0.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023    3.2867    1.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352    1.9761    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.3290    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662   -0.0791    1.3277 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7598   -0.9420    0.5112 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6786   -0.8445   -0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957   -1.0269   -1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   -0.9096   -3.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -1.0970   -3.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658   -1.3457   -3.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887   -0.9994   -5.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -0.6087   -3.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610   -0.4168   -3.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108   -0.1204   -3.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -0.5391   -1.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1334   -0.4093   -1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   -0.1354   -1.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592   -0.6069    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304   -0.5647    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5837   -0.2646    0.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9437   -0.2355    0.4678 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3477    1.0777    0.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5159    1.0025    1.5714 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1316    2.3280    1.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2995    2.1906    2.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4856    0.0112    1.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6374   -1.0992    1.8714 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2246   -0.4123   -0.3959 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5809    0.5909   -1.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8037   -0.8194   -0.5999 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7182   -2.2079   -0.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6763   -0.8173    2.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -1.1199    3.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -1.1565    2.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229   -0.8998    1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0062    0.5345    1.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3023    0.7623    0.7165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0901    1.5636    1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3878    1.7373    1.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9797   -0.5466    0.5068 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1236   -0.4083   -0.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0521   -1.5909   -0.0033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8675   -2.5377    1.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4089   -3.1458   -5.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0698   -1.9617   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4988    0.9821   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1549   -2.1663    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919   -3.3694    2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051   -2.4266    2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    3.9702   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997    5.0162   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613    3.7147    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    1.5173    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594   -0.0564    2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571   -2.0502    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -1.2947   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -0.1659   -5.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -0.5126   -4.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406    0.0690   -3.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0825   -0.8186    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1566    0.5868    2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    2.9686    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2871    2.9314    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    2.2076    3.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4959    0.5179    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927   -1.5593    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8738   -1.3089   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7344    1.4306   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221   -0.5592   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3234   -2.5158    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463   -0.7919    2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045   -1.3156    4.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514   -1.4055    3.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3396    1.3230   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6182    2.5450    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1610    1.0244    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3221    2.1628    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4271   -0.8312    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7652   -1.1435   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6084   -2.1536   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2865   -2.2378    1.8726 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 47 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 43 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
  8 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 61 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 66  7  1  0
 15 10  1  0
 27 18  1  0
 59 29  1  0
 28 14  1  0
 39 30  1  0
 59 42  1  0
 54 45  1  0
  3 68  1  0
  7 69  1  6
  8 70  1  6
 11 71  1  0
 12 72  1  0
 13 73  1  0
 20 74  1  0
 21 75  1  0
 25 76  1  0
 26 77  1  0
 28 78  1  1
 29 79  1  6
 31 80  1  0
 35 81  1  0
 36 82  1  0
 38 83  1  0
 45 84  1  1
 47 85  1  1
 48 86  1  0
 48 87  1  0
 49 88  1  0
 50 89  1  6
 51 90  1  0
 52 91  1  6
 53 92  1  0
 54 93  1  6
 55 94  1  0
 56 95  1  0
 57 96  1  0
 58 97  1  0
 61 98  1  6
 62 99  1  0
 62100  1  0
 63101  1  0
 64102  1  1
 65103  1  0
 66104  1  6
 67105  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(9R,9'r)-5-{[(2S,3R,4S,5S,6R)-3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4'-dihydroxy-10,10'-dioxo-5'-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylate	HMDB
Sennoside F	HMDB
Sennoside e	MeSH

Chemical Formula

C₄₄H₃₈O₂₃

Average Molecular Weight

934.7587

Monoisotopic Molecular Weight

934.180387522

IUPAC Name

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

Traditional Name

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

CAS Registry Number

11137-63-6

SMILES

[H][C@@]1(C2=CC(=CC(O)=C2C(=O)C2=C1C=CC=C2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@]1([H])C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)C(O)=O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O

InChI Identifier

InChI=1S/C44H38O23/c45-11-23-31(49)35(53)37(55)43(65-23)63-21-5-1-3-15-25(17-7-13(39(56)57)9-19(47)27(17)33(51)29(15)21)26-16-4-2-6-22(30(16)34(52)28-18(26)8-14(40(58)59)10-20(28)48)64-44-38(67-42(62)41(60)61)36(54)32(50)24(12-46)66-44/h1-10,23-26,31-32,35-38,43-50,53-55H,11-12H2,(H,56,57)(H,58,59)(H,60,61)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,43-,44-/m1/s1

InChI Key

WCXZMEMQOKTKSI-WENVHRLESA-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 or derivatives
2-naphthalenecarboxylic acid
Tetracarboxylic acid or derivatives
O-glycosyl compound
Glycosyl compound
Hydroxybenzoic acid
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monosaccharide
Vinylogous acid
Carboxylic acid ester
Ketone
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033144)
Cytoplasm (HMDB: HMDB0033144)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033144)

Source

Exogenous

Exogenous (HMDB: HMDB0033144)

Food

Food (HMDB: HMDB0033144)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0033144)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033144)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	214 - 215 °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	0.45 g/L	ALOGPS
logP	1	ALOGPS
logP	1.82	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	1.75	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	391.33 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	216.39 m³·mol⁻¹	ChemAxon
Polarizability	87.33 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+H]+	266.274	30932474
DeepCCS	[M-H]-	264.592	30932474
DeepCCS	[M-2H]-	298.624	30932474
DeepCCS	[M+Na]+	272.431	30932474
AllCCS	[M+H]+	276.3	32859911
AllCCS	[M+H-H2O]+	276.8	32859911
AllCCS	[M+NH4]+	275.8	32859911
AllCCS	[M+Na]+	275.7	32859911
AllCCS	[M-H]-	260.8	32859911
AllCCS	[M+Na-2H]-	265.2	32859911
AllCCS	[M+HCOO]-	270.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.24 minutes	32390414
Predicted by Siyang on May 30, 2022	13.3254 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.75 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	316.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2244.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	210.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	135.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	192.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	103.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	428.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	540.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	746.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	836.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	510.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1671.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	371.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	375.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	413.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	329.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	441.1 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside E 10V, Positive-QTOF	splash10-015i-1000027946-49c48f54601ee9f4c109	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside E 20V, Positive-QTOF	splash10-0019-0120097801-cad9c074719f8a1a95f2	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside E 40V, Positive-QTOF	splash10-000j-1310079300-35c132e8f2269fbff179	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside E 10V, Negative-QTOF	splash10-00li-6100005889-0bd34ee0ecd0321b3f83	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside E 20V, Negative-QTOF	splash10-000i-9100017522-77ccae97c3407eeb4b8c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside E 40V, Negative-QTOF	splash10-000i-9000032000-080374a908f17798b61c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside E 10V, Negative-QTOF	splash10-003i-4000015914-6f7926af8398131e0d96	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside E 20V, Negative-QTOF	splash10-000i-9100002140-1b5f2fa20fcd74aa27a0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside E 40V, Negative-QTOF	splash10-0006-9000011010-f955030c3fdf827cab1c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside E 10V, Positive-QTOF	splash10-0a4i-0000013902-0acbd2b90aab9fbe033a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside E 20V, Positive-QTOF	splash10-0aor-0300003964-c17fa8889a79c1ba7dea	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside E 40V, Positive-QTOF	splash10-066v-9800002560-fc63edf7e21b8d116cce	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB011146

KNApSAcK ID

Not Available

Chemspider ID

30776977

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751381

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 Sennoside E (HMDB0033144)

MOL for HMDB0033144 (Sennoside E)

3D MOL for HMDB0033144 (Sennoside E)

3D SDF for HMDB0033144 (Sennoside E)

3D-SDF for HMDB0033144 (Sennoside E)

PDB for HMDB0033144 (Sennoside E)

3D PDB for HMDB0033144 (Sennoside E)

SMILES for HMDB0033144 (Sennoside E)

INCHI for HMDB0033144 (Sennoside E)

Structure for HMDB0033144 (Sennoside E)

3D Structure for HMDB0033144 (Sennoside E)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra