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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 15:12:10 UTC

Update Date

2022-03-07 02:49:16 UTC

HMDB ID

HMDB0002783

Secondary Accession Numbers

HMDB02783

Metabolite Identification

Common Name

Sennoside B

Description

Sennoside B is an anthranoid. Anthranoid derivatives are used all over the world as a treatment for constipation. These compounds are present in several drugs of plant origin, especially as O- or C-glycosides. Besides featuring different substituents, the aglycone might consist of an anthraquinone, an anthrone or a dianthrone. So far, detailed information concerning their metabolism and pharmacokinetic characteristics is available only in a few cases. The best characterized compounds are sennoside, a dianthrone O-glycoside present in senna leaves and senna pods, and its aglycone (rhein anthrone). After oral administration, sennoside is degraded only in the lower parts of the gastrointestinal tract, releasing its active metabolite rhein anthrone. (PMID: 8234447 ).

Structure

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

  Mrv0541 02231219352D          

 64 71  0  0  1  0            999 V2000
   16.9168   -8.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0322  -14.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3455   -8.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3321  -15.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8978   -7.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5940  -13.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3169   -6.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1747  -14.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7552   -7.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1937  -16.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4745   -8.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4745  -14.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0322   -8.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9168  -14.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4838   -8.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3511  -17.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8464  -10.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1026  -12.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5656  -12.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3836  -11.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4745  -11.3741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4745  -12.1991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1888  -10.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7601  -12.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7601  -10.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1888  -12.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1888  -10.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7601  -13.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7601  -10.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1888  -13.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4745   -9.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4745  -13.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6169   -7.6252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6265   -8.4501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6035  -14.7190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3225  -15.1231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3265   -7.2044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8939  -15.1395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0457   -7.6087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9034  -15.9646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9264   -9.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0226  -13.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9264  -11.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0226  -12.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0552   -8.4336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6226  -16.3687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0226  -11.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9264  -12.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0226   -9.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9264  -13.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6738  -10.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2753  -13.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6738  -10.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2753  -12.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2753  -10.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6738  -12.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2753  -10.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6738  -13.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7743   -8.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6321  -17.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5625  -11.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3867  -12.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0461  -11.7041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9323  -11.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 34  1  1  1  0  0  0
  1 41  1  0  0  0  0
 36  2  1  6  0  0  0
  2 42  1  0  0  0  0
  3 34  1  0  0  0  0
  3 45  1  0  0  0  0
  4 36  1  0  0  0  0
  4 46  1  0  0  0  0
 33  5  1  6  0  0  0
 35  6  1  1  0  0  0
 37  7  1  1  0  0  0
 38  8  1  6  0  0  0
 39  9  1  6  0  0  0
 40 10  1  1  0  0  0
 11 31  2  0  0  0  0
 12 32  2  0  0  0  0
 13 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 59  1  0  0  0  0
 16 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 61  2  0  0  0  0
 20 62  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 63  1  1  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 22 64  1  6  0  0  0
 23 27  2  0  0  0  0
 23 43  1  0  0  0  0
 24 28  2  0  0  0  0
 24 44  1  0  0  0  0
 25 29  2  0  0  0  0
 25 47  1  0  0  0  0
 26 30  2  0  0  0  0
 26 48  1  0  0  0  0
 27 31  1  0  0  0  0
 27 41  1  0  0  0  0
 28 32  1  0  0  0  0
 28 42  1  0  0  0  0
 29 31  1  0  0  0  0
 29 49  1  0  0  0  0
 30 32  1  0  0  0  0
 30 50  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 45  1  0  0  0  0
 40 46  1  0  0  0  0
 41 51  2  0  0  0  0
 42 52  2  0  0  0  0
 43 53  2  0  0  0  0
 44 54  2  0  0  0  0
 45 59  1  1  0  0  0
 46 60  1  6  0  0  0
 47 55  2  0  0  0  0
 48 56  2  0  0  0  0
 49 57  2  0  0  0  0
 50 58  2  0  0  0  0
 51 53  1  0  0  0  0
 52 54  1  0  0  0  0
 55 57  1  0  0  0  0
 55 61  1  0  0  0  0
 56 58  1  0  0  0  0
 56 62  1  0  0  0  0
M  END

HMDB0002783
     RDKit          3D
Sennoside B
100107  0  0  0  0  0  0  0  0999 V2000
   -2.4273    5.2921    5.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    4.8766    4.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676    5.3816    4.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685    3.8516    3.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272    3.3071    3.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420    2.3277    2.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0058    1.8256    2.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    1.9112    1.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758    2.4530    1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015    3.4248    2.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    2.0812    0.6653 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7194    1.5602    1.3611 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6086    0.2612    1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -0.0762    2.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3206    3.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -1.5919    4.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -2.7229    5.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096   -0.5640    4.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -2.3195    3.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -2.0421    2.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440   -3.0306    1.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -0.7603    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -0.5573    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961   -1.4904    0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    0.7900    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    1.0438   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7455   -0.0349   -0.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8897   -0.0403   -1.6150 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7880   -0.9798   -2.5947 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7298   -1.9524   -2.6825 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3526   -3.2236   -1.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794   -3.7738   -2.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1438   -1.5697   -2.4270 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8916   -1.4827   -3.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2901   -0.3399   -1.5648 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4588   -0.2726   -0.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0741   -0.2058   -0.6824 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2062    1.0397   -0.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    2.3024   -0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    3.3093   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    3.0693    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355    1.7793    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089    1.1624   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    0.8022   -1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737   -0.0669   -2.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -0.6190   -2.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809   -0.2886   -1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547   -0.8068   -1.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5955   -1.7082   -2.1123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5779   -1.0898   -2.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8688   -1.3084   -2.4846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6348   -0.0100   -2.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0052    0.9740   -2.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0508   -1.5173   -0.9942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4191   -1.5766   -0.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3442   -2.7872   -0.6438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1967   -2.9047    0.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0648   -2.9535   -1.3897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1268   -4.0040   -2.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495    0.6064   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409    0.9530    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698    0.4271    0.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406    5.6042    3.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414    3.6061    4.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5513    1.1938    2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121    3.8917    2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260    3.0711    0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    2.2898    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349    0.6662    3.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143    0.1055    5.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635   -3.2969    3.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627   -3.9434    2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    0.9619   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7006   -2.3005   -3.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2682   -3.0545   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1653   -3.9839   -2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132   -4.7619   -2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6234   -2.4083   -1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4201   -0.9254   -4.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2545    0.5450   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2045   -0.6976   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9620   -0.9701    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6958    1.6827   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0773    2.5659   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458    4.3159   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479    3.8424    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909    1.2256   -1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -0.3095   -3.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181   -1.2982   -3.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8582   -2.0917   -2.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3816   -2.1036   -3.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6647   -0.1700   -2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6659    0.2013   -3.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 56 97  1  6
 57 98  1  0
 58 99  1  1
 59100  1  0
M  END

  Mrv0541 02231219352D          

 64 71  0  0  1  0            999 V2000
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 36  2  1  6  0  0  0
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 33  5  1  6  0  0  0
 35  6  1  1  0  0  0
 37  7  1  1  0  0  0
 38  8  1  6  0  0  0
 39  9  1  6  0  0  0
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 49 57  2  0  0  0  0
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 56 62  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002783

> <DATABASE_NAME>
hmdb

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

> <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)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1

> <INCHI_KEY>
IPQVTOJGNYVQEO-AIFLABODSA-N

> <FORMULA>
C42H38O20

> <MOLECULAR_WEIGHT>
862.7391

> <EXACT_MASS>
862.195643656

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
81.88655304827304

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9S)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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>
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>
3.828694214527532

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.226634051381244

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9540754237026876

> <JCHEM_POLAR_SURFACE_AREA>
347.96

> <JCHEM_REFRACTIVITY>
205.44319999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sennoside B

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002783
     RDKit          3D
Sennoside B
100107  0  0  0  0  0  0  0  0999 V2000
   -2.4273    5.2921    5.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    4.8766    4.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676    5.3816    4.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685    3.8516    3.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272    3.3071    3.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420    2.3277    2.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0058    1.8256    2.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    1.9112    1.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758    2.4530    1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015    3.4248    2.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    2.0812    0.6653 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7194    1.5602    1.3611 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6086    0.2612    1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -0.0762    2.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3206    3.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -1.5919    4.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -2.7229    5.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3636   -2.0421    2.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6092   -0.5573    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961   -1.4904    0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    0.7900    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    1.0438   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7455   -0.0349   -0.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8897   -0.0403   -1.6150 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7880   -0.9798   -2.5947 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7298   -1.9524   -2.6825 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3526   -3.2236   -1.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794   -3.7738   -2.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1438   -1.5697   -2.4270 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8916   -1.4827   -3.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2901   -0.3399   -1.5648 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4588   -0.2726   -0.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0741   -0.2058   -0.6824 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2062    1.0397   -0.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    2.3024   -0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    3.3093   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    3.0693    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355    1.7793    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089    1.1624   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    0.8022   -1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737   -0.0669   -2.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5779   -1.0898   -2.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8688   -1.3084   -2.4846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6348   -0.0100   -2.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0052    0.9740   -2.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0508   -1.5173   -0.9942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4191   -1.5766   -0.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1967   -2.9047    0.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1268   -4.0040   -2.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495    0.6064   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409    0.9530    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698    0.4271    0.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0414    3.6061    4.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5513    1.1938    2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121    3.8917    2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1653   -3.9839   -2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9620   -0.9701    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0773    2.5659   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458    4.3159   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8582   -2.0917   -2.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3816   -2.1036   -3.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6647   -0.1700   -2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6659    0.2013   -3.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5224    1.2094   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6810   -0.9889    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0773   -2.6677    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2706   -3.1512   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6929   -3.7827   -3.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      31.578 -16.559   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      26.193 -27.445   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      34.245 -16.528   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      24.887 -29.770   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      31.543 -13.479   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      23.509 -25.936   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      34.191 -11.909   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      20.859 -27.506   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      36.876 -13.417   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      20.895 -30.586   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      28.886 -16.612   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      28.886 -27.391   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      26.193 -16.559   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      31.578 -27.445   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      38.236 -15.712   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      24.922 -32.849   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      22.113 -20.504   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      35.658 -23.499   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      23.456 -22.809   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      34.316 -21.195   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      28.886 -21.232   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.886 -22.772   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.219 -20.462   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.552 -23.542   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.552 -20.462   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.219 -23.542   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.219 -18.922   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.552 -25.081   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.552 -18.922   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.219 -25.081   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.886 -18.152   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.886 -25.852   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.885 -14.234   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.903 -15.774   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.526 -27.475   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.869 -28.230   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      34.209 -13.448   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.202 -28.260   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      35.552 -14.203   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.220 -29.801   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      31.596 -18.099   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.176 -25.905   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      31.596 -21.285   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.176 -22.718   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      35.570 -15.743   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.562 -30.555   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.176 -21.285   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      31.596 -22.718   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      26.176 -18.099   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      31.596 -25.905   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      32.991 -18.890   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      24.781 -25.114   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      32.991 -20.494   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.781 -23.509   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      24.781 -20.494   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      32.991 -23.509   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      24.781 -18.890   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      32.991 -25.114   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      36.912 -16.497   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      23.580 -32.095   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      23.450 -21.269   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      34.322 -22.735   0.000  0.00  0.00           C+0
HETATM   63  H   UNK     0      29.953 -21.848   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      27.874 -22.156   0.000  0.00  0.00           H+0
CONECT    1   34   41                                                       
CONECT    2   36   42                                                       
CONECT    3   34   45                                                       
CONECT    4   36   46                                                       
CONECT    5   33                                                            
CONECT    6   35                                                            
CONECT    7   37                                                            
CONECT    8   38                                                            
CONECT    9   39                                                            
CONECT   10   40                                                            
CONECT   11   31                                                            
CONECT   12   32                                                            
CONECT   13   49                                                            
CONECT   14   50                                                            
CONECT   15   59                                                            
CONECT   16   60                                                            
CONECT   17   61                                                            
CONECT   18   62                                                            
CONECT   19   61                                                            
CONECT   20   62                                                            
CONECT   21   22   23   25   63                                             
CONECT   22   21   24   26   64                                             
CONECT   23   21   27   43                                                  
CONECT   24   22   28   44                                                  
CONECT   25   21   29   47                                                  
CONECT   26   22   30   48                                                  
CONECT   27   23   31   41                                                  
CONECT   28   24   32   42                                                  
CONECT   29   25   31   49                                                  
CONECT   30   26   32   50                                                  
CONECT   31   11   27   29                                                  
CONECT   32   12   28   30                                                  
CONECT   33    5   34   37                                                  
CONECT   34    1    3   33                                                  
CONECT   35    6   36   38                                                  
CONECT   36    2    4   35                                                  
CONECT   37    7   33   39                                                  
CONECT   38    8   35   40                                                  
CONECT   39    9   37   45                                                  
CONECT   40   10   38   46                                                  
CONECT   41    1   27   51                                                  
CONECT   42    2   28   52                                                  
CONECT   43   23   53                                                       
CONECT   44   24   54                                                       
CONECT   45    3   39   59                                                  
CONECT   46    4   40   60                                                  
CONECT   47   25   55                                                       
CONECT   48   26   56                                                       
CONECT   49   13   29   57                                                  
CONECT   50   14   30   58                                                  
CONECT   51   41   53                                                       
CONECT   52   42   54                                                       
CONECT   53   43   51                                                       
CONECT   54   44   52                                                       
CONECT   55   47   57   61                                                  
CONECT   56   48   58   62                                                  
CONECT   57   49   55                                                       
CONECT   58   50   56                                                       
CONECT   59   15   45                                                       
CONECT   60   16   46                                                       
CONECT   61   17   19   55                                                  
CONECT   62   18   20   56                                                  
CONECT   63   21                                                            
CONECT   64   22                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  142    0
END

COMPND    HMDB0002783
HETATM    1  O1  UNL     1      -2.427   5.292   5.409  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.649   4.877   4.523  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.368   5.382   4.449  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.068   3.852   3.545  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.327   3.307   3.581  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.742   2.328   2.651  1.00  0.00           C  
HETATM    7  O3  UNL     1      -5.006   1.826   2.740  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.855   1.911   1.683  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.576   2.453   1.637  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.202   3.425   2.578  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.528   2.081   0.665  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.719   1.560   1.361  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.609   0.261   1.990  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.361  -0.076   2.923  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.498  -1.321   3.493  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.548  -1.592   4.468  1.00  0.00           C  
HETATM   17  O4  UNL     1      -1.691  -2.723   5.002  1.00  0.00           O  
HETATM   18  O5  UNL     1      -2.410  -0.564   4.810  1.00  0.00           O  
HETATM   19  C14 UNL     1       0.376  -2.320   3.130  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.364  -2.042   2.208  1.00  0.00           C  
HETATM   21  O6  UNL     1       2.244  -3.031   1.837  1.00  0.00           O  
HETATM   22  C16 UNL     1       1.469  -0.760   1.652  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.609  -0.557   0.770  1.00  0.00           C  
HETATM   24  O7  UNL     1       3.396  -1.490   0.458  1.00  0.00           O  
HETATM   25  C18 UNL     1       2.805   0.790   0.254  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.950   1.044  -0.542  1.00  0.00           C  
HETATM   27  O8  UNL     1       4.745  -0.035  -0.828  1.00  0.00           O  
HETATM   28  C20 UNL     1       5.890  -0.040  -1.615  1.00  0.00           C  
HETATM   29  O9  UNL     1       5.788  -0.980  -2.595  1.00  0.00           O  
HETATM   30  C21 UNL     1       6.730  -1.952  -2.683  1.00  0.00           C  
HETATM   31  C22 UNL     1       6.353  -3.224  -1.909  1.00  0.00           C  
HETATM   32  O10 UNL     1       5.179  -3.774  -2.378  1.00  0.00           O  
HETATM   33  C23 UNL     1       8.144  -1.570  -2.427  1.00  0.00           C  
HETATM   34  O11 UNL     1       8.892  -1.483  -3.611  1.00  0.00           O  
HETATM   35  C24 UNL     1       8.290  -0.340  -1.565  1.00  0.00           C  
HETATM   36  O12 UNL     1       9.459  -0.273  -0.852  1.00  0.00           O  
HETATM   37  C25 UNL     1       7.074  -0.206  -0.682  1.00  0.00           C  
HETATM   38  O13 UNL     1       7.206   1.040  -0.025  1.00  0.00           O  
HETATM   39  C26 UNL     1       4.222   2.302  -0.990  1.00  0.00           C  
HETATM   40  C27 UNL     1       3.349   3.309  -0.641  1.00  0.00           C  
HETATM   41  C28 UNL     1       2.257   3.069   0.117  1.00  0.00           C  
HETATM   42  C29 UNL     1       1.935   1.779   0.600  1.00  0.00           C  
HETATM   43  C30 UNL     1      -1.009   1.162  -0.390  1.00  0.00           C  
HETATM   44  C31 UNL     1      -0.184   0.802  -1.457  1.00  0.00           C  
HETATM   45  C32 UNL     1      -0.574  -0.067  -2.449  1.00  0.00           C  
HETATM   46  C33 UNL     1      -1.837  -0.619  -2.406  1.00  0.00           C  
HETATM   47  C34 UNL     1      -2.681  -0.289  -1.374  1.00  0.00           C  
HETATM   48  O14 UNL     1      -3.955  -0.807  -1.278  1.00  0.00           O  
HETATM   49  C35 UNL     1      -4.596  -1.708  -2.112  1.00  0.00           C  
HETATM   50  O15 UNL     1      -5.578  -1.090  -2.862  1.00  0.00           O  
HETATM   51  C36 UNL     1      -6.869  -1.308  -2.485  1.00  0.00           C  
HETATM   52  C37 UNL     1      -7.635  -0.010  -2.796  1.00  0.00           C  
HETATM   53  O16 UNL     1      -7.005   0.974  -2.035  1.00  0.00           O  
HETATM   54  C38 UNL     1      -7.051  -1.517  -0.994  1.00  0.00           C  
HETATM   55  O17 UNL     1      -8.419  -1.577  -0.730  1.00  0.00           O  
HETATM   56  C39 UNL     1      -6.344  -2.787  -0.644  1.00  0.00           C  
HETATM   57  O18 UNL     1      -6.197  -2.905   0.738  1.00  0.00           O  
HETATM   58  C40 UNL     1      -5.065  -2.953  -1.390  1.00  0.00           C  
HETATM   59  O19 UNL     1      -5.127  -4.004  -2.293  1.00  0.00           O  
HETATM   60  C41 UNL     1      -2.250   0.606  -0.373  1.00  0.00           C  
HETATM   61  C42 UNL     1      -3.241   0.953   0.668  1.00  0.00           C  
HETATM   62  O20 UNL     1      -4.370   0.427   0.658  1.00  0.00           O  
HETATM   63  H1  UNL     1       0.141   5.604   3.607  1.00  0.00           H  
HETATM   64  H2  UNL     1      -4.041   3.606   4.317  1.00  0.00           H  
HETATM   65  H3  UNL     1      -5.551   1.194   2.289  1.00  0.00           H  
HETATM   66  H4  UNL     1      -0.212   3.892   2.573  1.00  0.00           H  
HETATM   67  H5  UNL     1      -0.226   3.071   0.205  1.00  0.00           H  
HETATM   68  H6  UNL     1       0.820   2.290   2.257  1.00  0.00           H  
HETATM   69  H7  UNL     1      -1.035   0.666   3.252  1.00  0.00           H  
HETATM   70  H8  UNL     1      -2.214   0.105   5.543  1.00  0.00           H  
HETATM   71  H9  UNL     1       0.264  -3.297   3.578  1.00  0.00           H  
HETATM   72  H10 UNL     1       2.163  -3.943   2.238  1.00  0.00           H  
HETATM   73  H11 UNL     1       6.065   0.962  -2.102  1.00  0.00           H  
HETATM   74  H12 UNL     1       6.701  -2.301  -3.766  1.00  0.00           H  
HETATM   75  H13 UNL     1       6.268  -3.055  -0.839  1.00  0.00           H  
HETATM   76  H14 UNL     1       7.165  -3.984  -2.088  1.00  0.00           H  
HETATM   77  H15 UNL     1       5.213  -4.762  -2.455  1.00  0.00           H  
HETATM   78  H16 UNL     1       8.623  -2.408  -1.843  1.00  0.00           H  
HETATM   79  H17 UNL     1       8.420  -0.925  -4.269  1.00  0.00           H  
HETATM   80  H18 UNL     1       8.254   0.545  -2.263  1.00  0.00           H  
HETATM   81  H19 UNL     1      10.204  -0.698  -1.346  1.00  0.00           H  
HETATM   82  H20 UNL     1       6.962  -0.970   0.076  1.00  0.00           H  
HETATM   83  H21 UNL     1       7.696   1.683  -0.619  1.00  0.00           H  
HETATM   84  H22 UNL     1       5.077   2.566  -1.598  1.00  0.00           H  
HETATM   85  H23 UNL     1       3.546   4.316  -0.984  1.00  0.00           H  
HETATM   86  H24 UNL     1       1.548   3.842   0.424  1.00  0.00           H  
HETATM   87  H25 UNL     1       0.791   1.226  -1.544  1.00  0.00           H  
HETATM   88  H26 UNL     1       0.125  -0.310  -3.260  1.00  0.00           H  
HETATM   89  H27 UNL     1      -2.118  -1.298  -3.196  1.00  0.00           H  
HETATM   90  H28 UNL     1      -3.858  -2.092  -2.879  1.00  0.00           H  
HETATM   91  H29 UNL     1      -7.382  -2.104  -3.069  1.00  0.00           H  
HETATM   92  H30 UNL     1      -8.665  -0.170  -2.398  1.00  0.00           H  
HETATM   93  H31 UNL     1      -7.666   0.201  -3.870  1.00  0.00           H  
HETATM   94  H32 UNL     1      -7.522   1.209  -1.230  1.00  0.00           H  
HETATM   95  H33 UNL     1      -6.622  -0.655  -0.478  1.00  0.00           H  
HETATM   96  H34 UNL     1      -8.681  -0.989   0.041  1.00  0.00           H  
HETATM   97  H35 UNL     1      -7.028  -3.628  -0.946  1.00  0.00           H  
HETATM   98  H36 UNL     1      -7.077  -2.668   1.124  1.00  0.00           H  
HETATM   99  H37 UNL     1      -4.271  -3.151  -0.611  1.00  0.00           H  
HETATM  100  H38 UNL     1      -5.693  -3.783  -3.066  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

HMDB0002783
     RDKit          3D
Sennoside B
100107  0  0  0  0  0  0  0  0999 V2000
   -2.4273    5.2921    5.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    4.8766    4.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676    5.3816    4.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685    3.8516    3.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272    3.3071    3.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420    2.3277    2.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0058    1.8256    2.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    1.9112    1.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758    2.4530    1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015    3.4248    2.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    2.0812    0.6653 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7194    1.5602    1.3611 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6086    0.2612    1.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -0.0762    2.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.3206    3.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -1.5919    4.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -2.7229    5.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096   -0.5640    4.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -2.3195    3.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -2.0421    2.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440   -3.0306    1.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -0.7603    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -0.5573    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961   -1.4904    0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    0.7900    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    1.0438   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7455   -0.0349   -0.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8897   -0.0403   -1.6150 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7880   -0.9798   -2.5947 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7298   -1.9524   -2.6825 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3526   -3.2236   -1.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794   -3.7738   -2.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1438   -1.5697   -2.4270 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8916   -1.4827   -3.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2901   -0.3399   -1.5648 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4588   -0.2726   -0.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0741   -0.2058   -0.6824 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2062    1.0397   -0.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    2.3024   -0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    3.3093   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    3.0693    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355    1.7793    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089    1.1624   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    0.8022   -1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737   -0.0669   -2.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -0.6190   -2.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809   -0.2886   -1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547   -0.8068   -1.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5955   -1.7082   -2.1123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5779   -1.0898   -2.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8688   -1.3084   -2.4846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6348   -0.0100   -2.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0052    0.9740   -2.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0508   -1.5173   -0.9942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4191   -1.5766   -0.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3442   -2.7872   -0.6438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1967   -2.9047    0.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0648   -2.9535   -1.3897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1268   -4.0040   -2.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495    0.6064   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409    0.9530    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698    0.4271    0.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406    5.6042    3.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414    3.6061    4.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5513    1.1938    2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121    3.8917    2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260    3.0711    0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    2.2898    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349    0.6662    3.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143    0.1055    5.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635   -3.2969    3.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627   -3.9434    2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    0.9619   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7006   -2.3005   -3.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2682   -3.0545   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1653   -3.9839   -2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132   -4.7619   -2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6234   -2.4083   -1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4201   -0.9254   -4.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2545    0.5450   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2045   -0.6976   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9620   -0.9701    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6958    1.6827   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0773    2.5659   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458    4.3159   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479    3.8424    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909    1.2256   -1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -0.3095   -3.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181   -1.2982   -3.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8582   -2.0917   -2.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3816   -2.1036   -3.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6647   -0.1700   -2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6659    0.2013   -3.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5224    1.2094   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6221   -0.6551   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6810   -0.9889    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0284   -3.6283   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0773   -2.6677    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2706   -3.1512   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6929   -3.7827   -3.0661 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
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 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
 60 43  1  0
 61  8  1  0
 22 13  1  0
 42 25  1  0
 58 49  1  0
 37 28  1  0
  3 63  1  0
  5 64  1  0
  7 65  1  0
 10 66  1  0
 11 67  1  6
 12 68  1  1
 14 69  1  0
 18 70  1  0
 19 71  1  0
 21 72  1  0
 28 73  1  6
 30 74  1  6
 31 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  1
 34 79  1  0
 35 80  1  6
 36 81  1  0
 37 82  1  1
 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  6
 51 91  1  6
 52 92  1  0
 52 93  1  0
 53 94  1  0
 54 95  1  1
 55 96  1  0
 56 97  1  6
 57 98  1  0
 58 99  1  1
 59100  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-(9R,9's)-5,5'-Bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid	ChEBI
(-)-(9R,9's)-5,5'-Bis(b-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylate	Generator
(-)-(9R,9's)-5,5'-Bis(b-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid	Generator
(-)-(9R,9's)-5,5'-Bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylate	Generator
(-)-(9R,9's)-5,5'-Bis(β-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylate	Generator
(-)-(9R,9's)-5,5'-Bis(β-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid	Generator
5,5'-Bis(b-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-[9,9'-bianthracene]-2,2'-dicarboxylic acid	HMDB
5,5'-Bis(b-delta-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-[9,9'-bianthracene]-2,2'-dicarboxylic acid	HMDB
5,5'-Bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-[9,9'-bianthracene]-2,2'-dicarboxylic acid	HMDB
5,5'-Bis(beta-delta-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-[9,9'-bianthracene]-2,2'-dicarboxylic acid	HMDB
Sennoside b (6ci,7ci,8ci)	HMDB
ND 10	MeSH, HMDB
Sennoside a and b	MeSH, HMDB
Sennoside a and b, calcium salt	MeSH, HMDB
Pursennid	MeSH, HMDB
Sennoside	MeSH, HMDB
Sennoside a	MeSH, HMDB
ND-10	MeSH, HMDB
Senokot	MeSH, HMDB
Sennoside a, calcium salt (1:1)	MeSH, HMDB
Sennoside b, calcium salt	MeSH, HMDB
Sennoside a, calcium salt	MeSH, HMDB
(9,9'-Bianthracene)-2,2'-dicarboxylic acid, 5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, calcium salt (1:1)	MeSH, HMDB
Sennoside a calcium and sennoside b calcium	MeSH, HMDB
Sennoside b calcium	MeSH, HMDB
Sennosides a and b	MeSH, HMDB
Sennosides a and b acids	MeSH, HMDB
(9,9'-Bianthracene)-2,2'-dicarboxylic acid, 5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, (9R,9's)-, calcium salt	MeSH, HMDB
Sennoside a calcium	MeSH, HMDB
(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, HMDB
(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, HMDB
(R,r)-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, HMDB
Sennoside a+b calcium	MeSH, HMDB
Sennosides sennoside b	MeSH, HMDB
Sennosides sennoside a	MeSH, HMDB

Chemical Formula

C₄₂H₃₈O₂₀

Average Molecular Weight

862.7391

Monoisotopic Molecular Weight

862.195643656

IUPAC Name

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

sennoside B

CAS Registry Number

128-57-4

SMILES

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

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)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1

InChI Key

IPQVTOJGNYVQEO-AIFLABODSA-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

oxo dicarboxylic acid (CHEBI:34975 )
sennosides (CHEBI:34975 )
Polyketides (C13526 )
Anthracenes and phenanthrenes (C13526 )
Anthrone type (C13526 )
Anthracenes and phenanthrenes (LMPK13040017 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0002783)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002783)

Source

Exogenous

Exogenous (HMDB: HMDB0002783)

Food

Food (HMDB: HMDB0002783)

Vegetable

Stalk vegetable

Garden rhubarb (FooDB: FOOD00154)

Endogenous

Plant

Plant (HMDB: HMDB0002783)

Process

Not Available

Role

Biological role

Purgative (HMDB: HMDB0002783)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	1144.80 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-0.686	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.75 g/L	ALOGPS
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	81.89 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]+	257.77	30932474
DeepCCS	[M-H]-	256.046	30932474
DeepCCS	[M-2H]-	290.077	30932474
DeepCCS	[M+Na]+	264.025	30932474
AllCCS	[M+H]+	268.9	32859911
AllCCS	[M+H-H2O]+	269.1	32859911
AllCCS	[M+NH4]+	268.6	32859911
AllCCS	[M+Na]+	268.5	32859911
AllCCS	[M-H]-	251.9	32859911
AllCCS	[M+Na-2H]-	256.0	32859911
AllCCS	[M+HCOO]-	260.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sennoside B	[H][C@@]1(C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O)[C@]1([H])C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O	7261.6	Standard polar	33892256
Sennoside B	[H][C@@]1(C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O)[C@]1([H])C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O	6105.2	Standard non polar	33892256
Sennoside B	[H][C@@]1(C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O)[C@]1([H])C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O	7623.4	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside B 10V, Positive-QTOF	splash10-0il1-0100016390-ffd89cff08870550be99	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside B 20V, Positive-QTOF	splash10-0f80-0110069220-c490eb043c6b21c70985	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside B 40V, Positive-QTOF	splash10-000i-2310096210-083f5093912cdaf42f36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside B 10V, Negative-QTOF	splash10-03di-0100004290-85efa2f58c44068dc93e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside B 20V, Negative-QTOF	splash10-0002-1200019130-c2fa3c58f6f5a1d0f7fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside B 40V, Negative-QTOF	splash10-000i-4200095000-65baf0c0ecdf9aaaeddf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside B 10V, Positive-QTOF	splash10-001i-0000019200-0fa42c1b6bdfd78a37ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside B 20V, Positive-QTOF	splash10-0f8a-1410107980-715df72c71640f2cb513	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside B 40V, Positive-QTOF	splash10-114l-2100000910-772d01d66baa7f2cc39b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside B 10V, Negative-QTOF	splash10-0nms-0100019130-1917d5eb0501884f19fe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside B 20V, Negative-QTOF	splash10-052s-1100019250-539ba733d355e99c6fe9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sennoside B 40V, Negative-QTOF	splash10-0pbj-4000049130-95cab0e3d611e122f04a	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002468

KNApSAcK ID

Not Available

Chemspider ID

82569

KEGG Compound ID

C13526

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

2406

PubChem Compound

91440

PDB ID

Not Available

ChEBI ID

34975

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1698781

References

Synthesis Reference

Ogawa, Shntaro; Yoshida, Akiyoshi; Kato, Reiko. Purification of sennosides. Jpn. Kokai Tokkyo Koho (1977), 3 pp.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

de Witte P: Metabolism and pharmacokinetics of anthranoids. Pharmacology. 1993 Oct;47 Suppl 1:86-97. [PubMed:8234447 ]

Showing metabocard for Sennoside B (HMDB0002783)

MOL for HMDB0002783 (Sennoside B)

3D MOL for HMDB0002783 (Sennoside B)

3D SDF for HMDB0002783 (Sennoside B)

3D-SDF for HMDB0002783 (Sennoside B)

PDB for HMDB0002783 (Sennoside B)

3D PDB for HMDB0002783 (Sennoside B)

SMILES for HMDB0002783 (Sennoside B)

INCHI for HMDB0002783 (Sennoside B)

Structure for HMDB0002783 (Sennoside B)

3D Structure for HMDB0002783 (Sennoside B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra