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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 20:36:57 UTC

Update Date

2021-09-23 20:36:58 UTC

HMDB ID

HMDB0302778

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Momordin B

Description

Momordin b, also known as oleanolic acid 3-O-glucuronide or 3-O-(b-D-glucopyranuronosyl)oleanolate, is a member of the class of compounds known as triterpene saponins. Triterpene saponins are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Momordin b is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Momordin b can be found in bitter gourd, which makes momordin b a potential biomarker for the consumption of this food product.

Structure

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

Oleanolic acid 3-glucuronide
  Mrv1572001071617162D          

 48 53  0  0  0  0            999 V2000
   -2.6875   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586   -2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848    1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138    0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138    1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020   -2.0375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1000   -3.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063   -3.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    2.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993    1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    2.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730   -1.2125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9730   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -1.2125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5441   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704   -0.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1704   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730   -2.0375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9730   -2.8625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586   -0.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2586   -1.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848    0.4375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8848   -0.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993    0.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0282    0.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138   -1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164   -2.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8309   -2.8625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5453   -2.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8309   -3.6875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1164   -4.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2598   -3.6875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9743   -4.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2598   -2.8625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5453   -4.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5453   -4.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6887   -2.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9743   -2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9743   -1.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 26  1  0  0  0  0
 28 20  1  0  0  0  0
 20 26  1  0  0  0  0
 26  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 22  1  0  0  0  0
 22 24  1  0  0  0  0
 28 22  1  0  0  0  0
  6 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
 30  7  1  0  0  0  0
  7 24  1  0  0  0  0
 24  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 32  1  0  0  0  0
 32 11  1  0  0  0  0
 30 32  1  0  0  0  0
 10 30  1  0  0  0  0
 18 10  1  0  0  0  0
 18 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 36  1  1  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  1  0  0  0
 22 23  1  1  0  0  0
 24 25  1  6  0  0  0
 26 27  1  6  0  0  0
 28 29  1  6  0  0  0
 30 31  1  1  0  0  0
 32 34  1  1  0  0  0
 34 33  1  0  0  0  0
 34 35  2  0  0  0  0
 37 36  1  1  0  0  0
 39 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 43  1  0  0  0  0
 43 41  1  0  0  0  0
 41 44  1  0  0  0  0
 44 39  1  0  0  0  0
 39 40  1  6  0  0  0
 41 42  1  6  0  0  0
 43 47  1  1  0  0  0
 44 45  1  1  0  0  0
 47 46  1  0  0  0  0
 47 48  2  0  0  0  0
M  END

HMDB0302778
     RDKit          3D
Momordin B
101106  0  0  0  0  0  0  0  0999 V2000
    7.3182   -1.5447   -1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185   -1.8043   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4070   -3.2961   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -1.0436    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883    0.3806    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117    0.9996   -0.2072 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1902    2.1301   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    2.1439   -2.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9824    3.1503   -0.6002 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792    1.6884    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    2.1028    0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913    0.9234    0.3716 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9005   -0.0609    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    0.4421   -0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    0.3164   -1.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    0.6201   -2.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275    0.3872   -0.7001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8558    0.3391   -0.7146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4984    1.2695   -1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -1.0681   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401   -1.1856   -1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502   -0.9095   -0.0530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7498   -0.4682   -0.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423   -1.3373    0.0250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3112   -1.8543   -1.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5500   -1.3619   -1.4475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5584    0.0516   -1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6761    0.5537   -2.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4018    0.7746   -2.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6053   -1.6143   -0.4128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9302   -2.9771   -0.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0944   -1.2156    0.9296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9381   -0.2100    1.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7007   -0.6353    0.9154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2327   -0.7171    2.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553    0.1141    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004   -0.4298    2.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570    1.4014    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    0.3297    0.6584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8367    1.4289    1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497    1.1462    1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    1.2718    0.2541 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2767    2.7427   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8262    0.0969   -0.9903 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9921   -1.3723   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3037   -2.4580   -2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5758   -3.6195    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2678    1.1504    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13 61  1  0
 13 62  1  0
 13 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  1
 19 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  1
 24 76  1  1
 26 77  1  6
 29 78  1  0
 30 79  1  6
 31 80  1  0
 32 81  1  1
 33 82  1  0
 34 83  1  6
 35 84  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  1
 40 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
 43 96  1  0
 43 97  1  0
 43 98  1  0
 44 99  1  6
 45100  1  0
 45101  1  0
M  END

Oleanolic acid 3-glucuronide
  Mrv1572001071617162D          

 48 53  0  0  0  0            999 V2000
   -2.6875   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586   -2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848    1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138    0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138    1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020   -2.0375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1000   -3.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063   -3.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    2.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993    1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    2.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730   -1.2125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9730   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -1.2125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5441   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704   -0.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1704   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730   -2.0375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9730   -2.8625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586   -0.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2586   -1.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848    0.4375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8848   -0.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993    0.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0282    0.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138   -1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164   -2.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8309   -2.8625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5453   -2.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8309   -3.6875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1164   -4.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2598   -3.6875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9743   -4.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2598   -2.8625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5453   -4.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5453   -4.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6887   -2.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9743   -2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9743   -1.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 26  1  0  0  0  0
 28 20  1  0  0  0  0
 20 26  1  0  0  0  0
 26  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 22  1  0  0  0  0
 22 24  1  0  0  0  0
 28 22  1  0  0  0  0
  6 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
 30  7  1  0  0  0  0
  7 24  1  0  0  0  0
 24  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 32  1  0  0  0  0
 32 11  1  0  0  0  0
 30 32  1  0  0  0  0
 10 30  1  0  0  0  0
 18 10  1  0  0  0  0
 18 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 36  1  1  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  1  0  0  0
 22 23  1  1  0  0  0
 24 25  1  6  0  0  0
 26 27  1  6  0  0  0
 28 29  1  6  0  0  0
 30 31  1  1  0  0  0
 32 34  1  1  0  0  0
 34 33  1  0  0  0  0
 34 35  2  0  0  0  0
 37 36  1  1  0  0  0
 39 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 43  1  0  0  0  0
 43 41  1  0  0  0  0
 41 44  1  0  0  0  0
 44 39  1  0  0  0  0
 39 40  1  6  0  0  0
 41 42  1  6  0  0  0
 43 47  1  1  0  0  0
 44 45  1  1  0  0  0
 47 46  1  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302778

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1

> <INCHI_KEY>
IUCHKMAZAWJNBJ-RCYXVVTDSA-N

> <FORMULA>
C36H56O9

> <MOLECULAR_WEIGHT>
632.835

> <EXACT_MASS>
632.392433383

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
71.14212996518665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
5.144272325666666

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.773956183818297

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5644236469576653

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864994956987536

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
165.90520000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oleanolic acid 3-O-glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302778
     RDKit          3D
Momordin B
101106  0  0  0  0  0  0  0  0999 V2000
    7.3182   -1.5447   -1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185   -1.8043   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4070   -3.2961   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -1.0436    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883    0.3806    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117    0.9996   -0.2072 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1902    2.1301   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    2.1439   -2.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9824    3.1503   -0.6002 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792    1.6884    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    2.1028    0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913    0.9234    0.3716 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9005   -0.0609    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    0.4421   -0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    0.3164   -1.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    0.6201   -2.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275    0.3872   -0.7001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8558    0.3391   -0.7146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4984    1.2695   -1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -1.0681   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401   -1.1856   -1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502   -0.9095   -0.0530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7498   -0.4682   -0.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423   -1.3373    0.0250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3112   -1.8543   -1.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5500   -1.3619   -1.4475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5584    0.0516   -1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6761    0.5537   -2.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4018    0.7746   -2.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6053   -1.6143   -0.4128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9302   -2.9771   -0.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0944   -1.2156    0.9296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9381   -0.2100    1.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7007   -0.6353    0.9154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2327   -0.7171    2.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553    0.1141    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004   -0.4298    2.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570    1.4014    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    0.3297    0.6584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8367    1.4289    1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497    1.1462    1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    1.2718    0.2541 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2767    2.7427   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8262    0.0969   -0.9903 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9921   -1.3723   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3037   -2.4580   -2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9693   -0.7058   -2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3735   -1.4133   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5758   -3.6195    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4479   -3.8178   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3814   -3.5393    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591   -1.2270    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9014   -1.4065    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022    0.4393   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909    0.9556    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8386    4.1174   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2678    1.1504    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6321    2.6638    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.9185    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464    2.4856    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9408   -0.3604    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -0.9815    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.5190    2.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682   -0.0562   -2.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -0.0264   -2.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    1.6579   -2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691   -0.6606   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7874    2.0930   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607    1.6765   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619    0.8022   -2.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -1.8534   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -1.2248   -2.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743   -0.5610   -2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461   -2.2396   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -1.8959    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2733   -2.2083    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8848   -1.9486   -2.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3559    1.7108   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5075   -1.0384   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0778   -3.4649   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1598   -2.0815    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1835   -0.4070    2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7304    0.4725    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9760   -0.4925    2.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848   -1.3712    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341    0.2497    2.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -0.6001    2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843    1.3618   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258    1.4741    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592    2.3111    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -0.6001    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381    1.2558    2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866    2.4358    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578    1.8402    2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918    0.0658    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399    2.9995   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647    3.1808   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830    3.2644    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781    0.2319   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181   -1.9250   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485   -1.8479   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 22 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  6
 14 44  1  0
 44 45  1  0
 45  2  1  0
 44  6  1  0
 42 12  1  0
 42 17  1  0
 39 18  1  0
 34 24  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 13 61  1  0
 13 62  1  0
 13 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  1
 19 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  1
 24 76  1  1
 26 77  1  6
 29 78  1  0
 30 79  1  6
 31 80  1  0
 32 81  1  1
 33 82  1  0
 34 83  1  6
 35 84  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  1
 40 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
 43 96  1  0
 43 97  1  0
 43 98  1  0
 44 99  1  6
 45100  1  0
 45101  1  0
M  END

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Oleanolic acid 3-glucuronide                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0      -5.017  -1.493   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.350  -2.263   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.349  -4.573   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.016  -3.803   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.016   0.817   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.349   0.047   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.318   0.047   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.652  -2.263   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.985  -1.493   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.652   2.357   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.319   0.817   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.319   2.357   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.350  -3.803   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.787  -6.140   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.017  -4.573   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.305  -6.140   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.755   4.460   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.985   3.127   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.215   4.460   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.683  -2.263   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.683  -0.723   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.016  -2.263   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.016  -0.723   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.318  -1.493   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.318  -3.033   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.683  -3.803   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      -3.683  -5.343   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0      -2.349  -1.493   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      -2.349  -3.033   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       1.652   0.817   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       1.652  -0.723   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0       2.985   0.047   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.653   0.047   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.319  -0.723   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.319  -2.263   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -7.684  -4.573   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -9.018  -5.343   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.351  -4.573   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -9.018  -6.883   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.684  -7.653   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -11.685  -6.883   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -13.019  -7.653   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -11.685  -5.343   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.351  -7.653   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -10.351  -9.193   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -14.352  -5.343   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -13.019  -4.573   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -13.019  -3.033   0.000  0.00  0.00           O+0
CONECT    1    2   20                                                       
CONECT    2    1   13                                                       
CONECT    3   26    4                                                       
CONECT    4    3   22                                                       
CONECT    5    6    7                                                       
CONECT    6   28    5                                                       
CONECT    7    5   30   24                                                  
CONECT    8   24    9                                                       
CONECT    9    8   32                                                       
CONECT   10   30   18                                                       
CONECT   11   32   12                                                       
CONECT   12   18   11                                                       
CONECT   13    2   15   36                                                  
CONECT   14   15                                                            
CONECT   15   13   26   14   16                                             
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   10   12   17   19                                             
CONECT   19   18                                                            
CONECT   20    1   28   26   21                                             
CONECT   21   20                                                            
CONECT   22    4   24   28   23                                             
CONECT   23   22                                                            
CONECT   24   22    7    8   25                                             
CONECT   25   24                                                            
CONECT   26   15   20    3   27                                             
CONECT   27   26                                                            
CONECT   28   20   22    6   29                                             
CONECT   29   28                                                            
CONECT   30    7   32   10   31                                             
CONECT   31   30                                                            
CONECT   32    9   11   30   34                                             
CONECT   33   34                                                            
CONECT   34   32   33   35                                                  
CONECT   35   34                                                            
CONECT   36   13   37                                                       
CONECT   37   36   39   38                                                  
CONECT   38   37   43                                                       
CONECT   39   37   44   40                                                  
CONECT   40   39                                                            
CONECT   41   43   44   42                                                  
CONECT   42   41                                                            
CONECT   43   38   41   47                                                  
CONECT   44   41   39   45                                                  
CONECT   45   44                                                            
CONECT   46   47                                                            
CONECT   47   43   46   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

COMPND    HMDB0302778
HETATM    1  C1  UNL     1       7.318  -1.545  -1.723  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.419  -1.804  -0.532  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.407  -3.296  -0.298  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.880  -1.044   0.691  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.988   0.381   0.279  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.712   1.000  -0.207  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.190   2.130  -1.105  1.00  0.00           C  
HETATM    8  O1  UNL     1       5.866   2.144  -2.318  1.00  0.00           O  
HETATM    9  O2  UNL     1       6.982   3.150  -0.600  1.00  0.00           O  
HETATM   10  C8  UNL     1       5.079   1.688   0.959  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.650   2.103   0.785  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.791   0.923   0.372  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.900  -0.061   1.520  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.383   0.442  -0.881  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.644   0.316  -1.963  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.201   0.620  -2.083  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.628   0.387  -0.700  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.856   0.339  -0.715  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.498   1.269  -1.692  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.234  -1.068  -1.254  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.740  -1.186  -1.319  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.450  -0.909  -0.053  1.00  0.00           C  
HETATM   23  O3  UNL     1      -4.750  -0.468  -0.379  1.00  0.00           O  
HETATM   24  C21 UNL     1      -5.742  -1.337   0.025  1.00  0.00           C  
HETATM   25  O4  UNL     1      -6.311  -1.854  -1.136  1.00  0.00           O  
HETATM   26  C22 UNL     1      -7.550  -1.362  -1.447  1.00  0.00           C  
HETATM   27  C23 UNL     1      -7.558   0.052  -1.902  1.00  0.00           C  
HETATM   28  O5  UNL     1      -8.676   0.554  -2.190  1.00  0.00           O  
HETATM   29  O6  UNL     1      -6.402   0.775  -2.003  1.00  0.00           O  
HETATM   30  C24 UNL     1      -8.605  -1.614  -0.413  1.00  0.00           C  
HETATM   31  O7  UNL     1      -8.930  -2.977  -0.461  1.00  0.00           O  
HETATM   32  C25 UNL     1      -8.094  -1.216   0.930  1.00  0.00           C  
HETATM   33  O8  UNL     1      -8.938  -0.210   1.432  1.00  0.00           O  
HETATM   34  C26 UNL     1      -6.701  -0.635   0.915  1.00  0.00           C  
HETATM   35  O9  UNL     1      -6.233  -0.717   2.234  1.00  0.00           O  
HETATM   36  C27 UNL     1      -2.855   0.114   0.858  1.00  0.00           C  
HETATM   37  C28 UNL     1      -3.000  -0.430   2.276  1.00  0.00           C  
HETATM   38  C29 UNL     1      -3.657   1.401   0.836  1.00  0.00           C  
HETATM   39  C30 UNL     1      -1.390   0.330   0.658  1.00  0.00           C  
HETATM   40  C31 UNL     1      -0.837   1.429   1.535  1.00  0.00           C  
HETATM   41  C32 UNL     1       0.650   1.146   1.605  1.00  0.00           C  
HETATM   42  C33 UNL     1       1.323   1.272   0.254  1.00  0.00           C  
HETATM   43  C34 UNL     1       1.277   2.743  -0.085  1.00  0.00           C  
HETATM   44  C35 UNL     1       4.826   0.097  -0.990  1.00  0.00           C  
HETATM   45  C36 UNL     1       4.992  -1.372  -0.795  1.00  0.00           C  
HETATM   46  H1  UNL     1       7.304  -2.458  -2.383  1.00  0.00           H  
HETATM   47  H2  UNL     1       6.969  -0.706  -2.350  1.00  0.00           H  
HETATM   48  H3  UNL     1       8.373  -1.413  -1.416  1.00  0.00           H  
HETATM   49  H4  UNL     1       5.576  -3.620   0.345  1.00  0.00           H  
HETATM   50  H5  UNL     1       6.448  -3.818  -1.276  1.00  0.00           H  
HETATM   51  H6  UNL     1       7.381  -3.539   0.214  1.00  0.00           H  
HETATM   52  H7  UNL     1       6.159  -1.227   1.496  1.00  0.00           H  
HETATM   53  H8  UNL     1       7.901  -1.406   0.927  1.00  0.00           H  
HETATM   54  H9  UNL     1       7.802   0.439  -0.502  1.00  0.00           H  
HETATM   55  H10 UNL     1       7.391   0.956   1.147  1.00  0.00           H  
HETATM   56  H11 UNL     1       6.839   4.117  -0.919  1.00  0.00           H  
HETATM   57  H12 UNL     1       5.268   1.150   1.938  1.00  0.00           H  
HETATM   58  H13 UNL     1       5.632   2.664   1.155  1.00  0.00           H  
HETATM   59  H14 UNL     1       3.641   2.919   0.025  1.00  0.00           H  
HETATM   60  H15 UNL     1       3.346   2.486   1.799  1.00  0.00           H  
HETATM   61  H16 UNL     1       3.941  -0.360   1.756  1.00  0.00           H  
HETATM   62  H17 UNL     1       2.335  -0.981   1.376  1.00  0.00           H  
HETATM   63  H18 UNL     1       2.598   0.519   2.435  1.00  0.00           H  
HETATM   64  H19 UNL     1       3.168  -0.056  -2.871  1.00  0.00           H  
HETATM   65  H20 UNL     1       0.733  -0.026  -2.845  1.00  0.00           H  
HETATM   66  H21 UNL     1       1.113   1.658  -2.439  1.00  0.00           H  
HETATM   67  H22 UNL     1       0.969  -0.661  -0.430  1.00  0.00           H  
HETATM   68  H23 UNL     1      -0.787   2.093  -1.912  1.00  0.00           H  
HETATM   69  H24 UNL     1      -2.461   1.677  -1.404  1.00  0.00           H  
HETATM   70  H25 UNL     1      -1.662   0.802  -2.712  1.00  0.00           H  
HETATM   71  H26 UNL     1      -0.871  -1.853  -0.567  1.00  0.00           H  
HETATM   72  H27 UNL     1      -0.846  -1.225  -2.260  1.00  0.00           H  
HETATM   73  H28 UNL     1      -3.174  -0.561  -2.128  1.00  0.00           H  
HETATM   74  H29 UNL     1      -2.946  -2.240  -1.633  1.00  0.00           H  
HETATM   75  H30 UNL     1      -3.625  -1.896   0.476  1.00  0.00           H  
HETATM   76  H31 UNL     1      -5.273  -2.208   0.553  1.00  0.00           H  
HETATM   77  H32 UNL     1      -7.885  -1.949  -2.359  1.00  0.00           H  
HETATM   78  H33 UNL     1      -6.356   1.711  -1.580  1.00  0.00           H  
HETATM   79  H34 UNL     1      -9.507  -1.038  -0.708  1.00  0.00           H  
HETATM   80  H35 UNL     1      -8.078  -3.465  -0.628  1.00  0.00           H  
HETATM   81  H36 UNL     1      -8.160  -2.081   1.638  1.00  0.00           H  
HETATM   82  H37 UNL     1      -9.183  -0.407   2.383  1.00  0.00           H  
HETATM   83  H38 UNL     1      -6.730   0.472   0.704  1.00  0.00           H  
HETATM   84  H39 UNL     1      -6.976  -0.492   2.846  1.00  0.00           H  
HETATM   85  H40 UNL     1      -3.585  -1.371   2.225  1.00  0.00           H  
HETATM   86  H41 UNL     1      -3.634   0.250   2.906  1.00  0.00           H  
HETATM   87  H42 UNL     1      -2.011  -0.600   2.760  1.00  0.00           H  
HETATM   88  H43 UNL     1      -4.384   1.362  -0.029  1.00  0.00           H  
HETATM   89  H44 UNL     1      -4.326   1.474   1.721  1.00  0.00           H  
HETATM   90  H45 UNL     1      -3.059   2.311   0.829  1.00  0.00           H  
HETATM   91  H46 UNL     1      -0.925  -0.600   1.130  1.00  0.00           H  
HETATM   92  H47 UNL     1      -1.238   1.256   2.554  1.00  0.00           H  
HETATM   93  H48 UNL     1      -1.087   2.436   1.247  1.00  0.00           H  
HETATM   94  H49 UNL     1       1.058   1.840   2.355  1.00  0.00           H  
HETATM   95  H50 UNL     1       0.692   0.066   1.935  1.00  0.00           H  
HETATM   96  H51 UNL     1       1.740   3.000  -1.039  1.00  0.00           H  
HETATM   97  H52 UNL     1       0.265   3.181  -0.075  1.00  0.00           H  
HETATM   98  H53 UNL     1       1.783   3.264   0.784  1.00  0.00           H  
HETATM   99  H54 UNL     1       5.178   0.232  -2.069  1.00  0.00           H  
HETATM  100  H55 UNL     1       4.718  -1.925  -1.750  1.00  0.00           H  
HETATM  101  H56 UNL     1       4.349  -1.848  -0.048  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    4   45
CONECT    3   49   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7   10   44
CONECT    7    8    8    9
CONECT    9   56
CONECT   10   11   57   58
CONECT   11   12   59   60
CONECT   12   13   14   42
CONECT   13   61   62   63
CONECT   14   15   15   44
CONECT   15   16   64
CONECT   16   17   65   66
CONECT   17   18   42   67
CONECT   18   19   20   39
CONECT   19   68   69   70
CONECT   20   21   71   72
CONECT   21   22   73   74
CONECT   22   23   36   75
CONECT   23   24
CONECT   24   25   34   76
CONECT   25   26
CONECT   26   27   30   77
CONECT   27   28   28   29
CONECT   29   78
CONECT   30   31   32   79
CONECT   31   80
CONECT   32   33   34   81
CONECT   33   82
CONECT   34   35   83
CONECT   35   84
CONECT   36   37   38   39
CONECT   37   85   86   87
CONECT   38   88   89   90
CONECT   39   40   91
CONECT   40   41   92   93
CONECT   41   42   94   95
CONECT   42   43
CONECT   43   96   97   98
CONECT   44   45   99
CONECT   45  100  101
END

HMDB0302778
     RDKit          3D
Momordin B
101106  0  0  0  0  0  0  0  0999 V2000
    7.3182   -1.5447   -1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185   -1.8043   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4070   -3.2961   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -1.0436    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883    0.3806    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117    0.9996   -0.2072 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1902    2.1301   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    2.1439   -2.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9824    3.1503   -0.6002 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792    1.6884    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    2.1028    0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913    0.9234    0.3716 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9005   -0.0609    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    0.4421   -0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    0.3164   -1.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    0.6201   -2.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275    0.3872   -0.7001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8558    0.3391   -0.7146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4984    1.2695   -1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -1.0681   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401   -1.1856   -1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502   -0.9095   -0.0530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7498   -0.4682   -0.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423   -1.3373    0.0250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3112   -1.8543   -1.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5500   -1.3619   -1.4475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5584    0.0516   -1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6761    0.5537   -2.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4018    0.7746   -2.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6053   -1.6143   -0.4128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9302   -2.9771   -0.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0944   -1.2156    0.9296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9381   -0.2100    1.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7007   -0.6353    0.9154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2327   -0.7171    2.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553    0.1141    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004   -0.4298    2.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570    1.4014    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    0.3297    0.6584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8367    1.4289    1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497    1.1462    1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    1.2718    0.2541 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2767    2.7427   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8262    0.0969   -0.9903 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9921   -1.3723   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3037   -2.4580   -2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9693   -0.7058   -2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3735   -1.4133   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5758   -3.6195    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4479   -3.8178   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3814   -3.5393    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591   -1.2270    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9014   -1.4065    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022    0.4393   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909    0.9556    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8386    4.1174   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2678    1.1504    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6321    2.6638    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.9185    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464    2.4856    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9408   -0.3604    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -0.9815    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.5190    2.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682   -0.0562   -2.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -0.0264   -2.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    1.6579   -2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691   -0.6606   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7874    2.0930   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607    1.6765   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619    0.8022   -2.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -1.8534   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -1.2248   -2.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743   -0.5610   -2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461   -2.2396   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -1.8959    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2733   -2.2083    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8848   -1.9486   -2.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3559    1.7108   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5075   -1.0384   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0778   -3.4649   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1598   -2.0815    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1835   -0.4070    2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7304    0.4725    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9760   -0.4925    2.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848   -1.3712    2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341    0.2497    2.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -0.6001    2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843    1.3618   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258    1.4741    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0592    2.3111    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -0.6001    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381    1.2558    2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866    2.4358    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578    1.8402    2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918    0.0658    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399    2.9995   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647    3.1808   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830    3.2644    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781    0.2319   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181   -1.9250   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485   -1.8479   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 22 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  6
 14 44  1  0
 44 45  1  0
 45  2  1  0
 44  6  1  0
 42 12  1  0
 42 17  1  0
 39 18  1  0
 34 24  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 13 61  1  0
 13 62  1  0
 13 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  1
 19 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  1
 24 76  1  1
 26 77  1  6
 29 78  1  0
 30 79  1  6
 31 80  1  0
 32 81  1  1
 33 82  1  0
 34 83  1  6
 35 84  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  1
 40 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
 43 96  1  0
 43 97  1  0
 43 98  1  0
 44 99  1  6
 45100  1  0
 45101  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-O-(beta-D-Glucopyranuronosyl)oleanolic acid	ChEBI
Calenduloside e	ChEBI
Glycoside ST-e	ChEBI
Momordin ib	ChEBI
Oleanoic acid 3-O-glucuronide	ChEBI
Oleanolic acid 3-O-glucuronide	ChEBI
Polysciasaponin P7	ChEBI
Silphioside F	ChEBI
3-O-(b-D-Glucopyranuronosyl)oleanolate	Generator
3-O-(b-D-Glucopyranuronosyl)oleanolic acid	Generator
3-O-(beta-D-Glucopyranuronosyl)oleanolate	Generator
3-O-(Β-D-glucopyranuronosyl)oleanolate	Generator
3-O-(Β-D-glucopyranuronosyl)oleanolic acid	Generator
Oleanoate 3-O-glucuronide	Generator
Oleanolate 3-O-glucuronide	Generator
Oleanolate 3-O-b-D-glucosiduronate	Generator
Oleanolate 3-O-beta-D-glucosiduronate	Generator
Oleanolate 3-O-β-D-glucosiduronate	Generator
Oleanolic acid 3-O-b-D-glucosiduronic acid	Generator
Oleanolic acid 3-O-β-D-glucosiduronic acid	Generator
Monoglucuronide F	MeSH
Oleanolic acid 3-O-monoglucuronide	MeSH
Oleanolic acid 3-O-monoglucuronide, (beta-D)-isomer	MeSH

Chemical Formula

C₃₆H₅₆O₉

Average Molecular Weight

632.835

Monoisotopic Molecular Weight

632.392433383

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

oleanolic acid 3-O-glucuronide

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

InChI Identifier

InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1

InChI Key

IUCHKMAZAWJNBJ-RCYXVVTDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Pyran
Oxane
Hydroxy acid
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Polyol
Acetal
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

beta-D-glucosiduronic acid (CHEBI:37658 )
Oleananes (C08964 )

Ontology

Not Available

Bitter gourd (FooDB: FOOD00115)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.66	ALOGPS
logP	5.14	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	165.91 m³·mol⁻¹	ChemAxon
Polarizability	71.14 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	249.761	32859911
AllCCS	[M+H-H2O]+	249.056	32859911
AllCCS	[M+Na]+	250.561	32859911
AllCCS	[M+NH4]+	250.387	32859911
AllCCS	[M-H]-	223.94	32859911
AllCCS	[M+Na-2H]-	227.895	32859911
AllCCS	[M+HCOO]-	232.354	32859911
DeepCCS	[M-2H]-	268.407	30932474
DeepCCS	[M+Na]+	242.358	30932474

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 - Momordin B 10V, Positive-QTOF	splash10-0apr-0000925000-911cac6db6ed0c8406ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin B 20V, Positive-QTOF	splash10-0a4r-0101900000-e7cf34f89dd1eaa395d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin B 40V, Positive-QTOF	splash10-0a4i-1436900000-262ffa0e553efcd5fd3a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin B 10V, Negative-QTOF	splash10-053i-1200956000-4b09bb77cbccf478c2b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin B 20V, Negative-QTOF	splash10-0a4i-1200930000-990675d690194599ceee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin B 40V, Negative-QTOF	splash10-0a4i-3100900000-e6d92b75ab3171a329f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin B 10V, Positive-QTOF	splash10-00sr-0001908000-93238ef7bc794c5bad68	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin B 20V, Positive-QTOF	splash10-007c-0559403000-d2a149ff83480d48ecf7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin B 40V, Positive-QTOF	splash10-00ej-0911300000-013c6f96e391e4f9666c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin B 10V, Negative-QTOF	splash10-001i-0000009000-084bbf1280c27d49423e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin B 20V, Negative-QTOF	splash10-001r-7500196000-10718a8a1399c5ecb918	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordin B 40V, Negative-QTOF	splash10-0a4i-9000140000-1d7aa1023bfd884de604	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

37658

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

Not Available

Showing metabocard for Momordin B (HMDB0302778)

MOL for HMDB0302778 (Momordin B)

3D MOL for HMDB0302778 (Momordin B)

3D SDF for HMDB0302778 (Momordin B)

3D-SDF for HMDB0302778 (Momordin B)

PDB for HMDB0302778 (Momordin B)

3D PDB for HMDB0302778 (Momordin B)

SMILES for HMDB0302778 (Momordin B)

INCHI for HMDB0302778 (Momordin B)

Structure for HMDB0302778 (Momordin B)

3D Structure for HMDB0302778 (Momordin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra