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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:25:33 UTC

Update Date

2022-03-07 02:54:08 UTC

HMDB ID

HMDB0034552

Secondary Accession Numbers

HMDB34552

Metabolite Identification

Common Name

Medicagenic acid 3-O-beta-D-glucoside

Description

Medicagenic acid 3-O-beta-D-glucoside, also known as medicagenate 3-O-b-D-glucoside, 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. Based on a literature review a small amount of articles have been published on Medicagenic acid 3-O-beta-D-glucoside.

Structure

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


  Mrv0541 05061307542D          

 47 52  0  0  0  0            999 V2000
    4.2525    6.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919    6.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    3.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932    2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902    3.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344    0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    3.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787    1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367    5.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077    2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    2.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077    5.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    2.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    3.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932    3.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    2.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    2.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370    2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370    1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081    1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950    0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    3.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    5.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788    2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646    1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936    2.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8515    2.9590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8515    1.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    0.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    0.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129   -0.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    2.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1511    3.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080    2.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936    1.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 18  7  2  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 20  1  0  0  0  0
 28 26  1  0  0  0  0
 31  1  1  0  0  0  0
 31  2  1  0  0  0  0
 31 11  1  0  0  0  0
 31 15  1  0  0  0  0
 32  3  1  0  0  0  0
 32 16  1  0  0  0  0
 32 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33  4  1  0  0  0  0
 33 12  1  0  0  0  0
 33 18  1  0  0  0  0
 34  5  1  0  0  0  0
 34 10  1  0  0  0  0
 34 22  1  0  0  0  0
 34 33  1  0  0  0  0
 35  6  1  0  0  0  0
 35 23  1  0  0  0  0
 35 27  1  0  0  0  0
 35 29  1  0  0  0  0
 36 13  1  0  0  0  0
 36 14  1  0  0  0  0
 36 19  1  0  0  0  0
 36 30  1  0  0  0  0
 37 17  1  0  0  0  0
 38 20  1  0  0  0  0
 39 24  1  0  0  0  0
 40 25  1  0  0  0  0
 41 26  1  0  0  0  0
 42 29  2  0  0  0  0
 43 29  1  0  0  0  0
 44 30  2  0  0  0  0
 45 30  1  0  0  0  0
 46 21  1  0  0  0  0
 46 28  1  0  0  0  0
 47 27  1  0  0  0  0
 47 28  1  0  0  0  0
M  END

HMDB0034552
     RDKit          3D
Medicagenic acid 3-O-beta-D-glucoside
103108  0  0  0  0  0  0  0  0999 V2000
   -7.3553    2.3283    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0190    1.0164   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9608    0.9241   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2539   -0.0750    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8806   -1.4311    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4033   -1.5055   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660   -1.9761   -1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0691   -3.1441   -1.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9231   -1.2421   -2.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146   -2.4422    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670   -2.3133    0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286   -1.2888    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291   -2.0359   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902   -0.1676   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383    0.8712   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    0.8016   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237    0.4691    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    0.6838    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    1.5394    1.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300    1.6361   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    1.9375   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476    2.6821   -1.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886    0.6735   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5473    0.7599   -0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.7381   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5295   -0.3438   -0.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768   -0.3294    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024   -1.5515    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9966   -1.4220   -0.7889 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1852    0.8859    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7291    0.9207    1.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849    2.1617    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2897    3.2023    0.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4886    2.0371   -0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075    3.0994   -0.9357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331   -0.5812   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0316   -1.1815   -1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255   -1.5870   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119   -2.6139   -0.9125 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483   -1.4524    1.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
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 23 77  1  0
 25 78  1  0
 27 79  1  0
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 29 82  1  0
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 35 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 40 92  1  0
 41 93  1  0
 42 94  1  0
 42 95  1  0
 43 96  1  0
 43 97  1  0
 45 98  1  0
 45 99  1  0
 45100  1  0
 46101  1  0
 47102  1  0
 47103  1  0
M  END


  Mrv0541 05061307542D          

 47 52  0  0  0  0            999 V2000
    4.2525    6.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919    6.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    3.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932    2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902    3.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344    0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    3.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787    1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367    5.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077    2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    2.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077    5.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    2.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    3.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932    3.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    2.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    2.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370    2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370    1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081    1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950    0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    3.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    5.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788    2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646    1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936    2.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8515    2.9590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8515    1.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    0.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    0.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129   -0.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    2.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1511    3.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080    2.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936    1.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 18  7  2  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 20  1  0  0  0  0
 28 26  1  0  0  0  0
 31  1  1  0  0  0  0
 31  2  1  0  0  0  0
 31 11  1  0  0  0  0
 31 15  1  0  0  0  0
 32  3  1  0  0  0  0
 32 16  1  0  0  0  0
 32 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33  4  1  0  0  0  0
 33 12  1  0  0  0  0
 33 18  1  0  0  0  0
 34  5  1  0  0  0  0
 34 10  1  0  0  0  0
 34 22  1  0  0  0  0
 34 33  1  0  0  0  0
 35  6  1  0  0  0  0
 35 23  1  0  0  0  0
 35 27  1  0  0  0  0
 35 29  1  0  0  0  0
 36 13  1  0  0  0  0
 36 14  1  0  0  0  0
 36 19  1  0  0  0  0
 36 30  1  0  0  0  0
 37 17  1  0  0  0  0
 38 20  1  0  0  0  0
 39 24  1  0  0  0  0
 40 25  1  0  0  0  0
 41 26  1  0  0  0  0
 42 29  2  0  0  0  0
 43 29  1  0  0  0  0
 44 30  2  0  0  0  0
 45 30  1  0  0  0  0
 46 21  1  0  0  0  0
 46 28  1  0  0  0  0
 47 27  1  0  0  0  0
 47 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034552

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O11/c1-31(2)11-13-36(30(44)45)14-12-33(4)18(19(36)15-31)7-8-22-32(3)16-20(38)27(35(6,29(42)43)23(32)9-10-34(22,33)5)47-28-26(41)25(40)24(39)21(17-37)46-28/h7,19-28,37-41H,8-17H2,1-6H3,(H,42,43)(H,44,45)

> <INCHI_KEY>
XCHARIIIZLLEBL-UHFFFAOYSA-N

> <FORMULA>
C36H56O11

> <MOLECULAR_WEIGHT>
664.8232

> <EXACT_MASS>
664.382262634

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
72.93859770947567

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.9407867796666665

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.858749088737403

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.109254006346959

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835573161034

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999995

> <JCHEM_REFRACTIVITY>
169.1165

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034552
     RDKit          3D
Medicagenic acid 3-O-beta-D-glucoside
103108  0  0  0  0  0  0  0  0999 V2000
   -7.3553    2.3283    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0190    1.0164   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9608    0.9241   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2539   -0.0750    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8806   -1.4311    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4033   -1.5055   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660   -1.9761   -1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0691   -3.1441   -1.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9231   -1.2421   -2.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146   -2.4422    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670   -2.3133    0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286   -1.2888    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291   -2.0359   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902   -0.1676   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383    0.8712   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    0.8016   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237    0.4691    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    0.6838    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    1.5394    1.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300    1.6361   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    1.9375   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476    2.6821   -1.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886    0.6735   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5473    0.7599   -0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.7381   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5295   -0.3438   -0.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768   -0.3294    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024   -1.5515    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9966   -1.4220   -0.7889 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1852    0.8859    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7291    0.9207    1.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849    2.1617    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2897    3.2023    0.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4886    2.0371   -0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075    3.0994   -0.9357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331   -0.5812   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0316   -1.1815   -1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255   -1.5870   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119   -2.6139   -0.9125 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483   -1.4524    1.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251   -0.4715    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -1.8149    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602   -1.8927    1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   -0.7605    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8559   -0.3928    2.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8552   -0.1375    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5752    0.9740   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1355    2.1761    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4523    2.6898    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6032    3.1200   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8405    1.6227   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4254    1.1645   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4255   -0.0890   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3737   -0.1119    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8573    0.1551    1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5750   -1.6932   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0827   -2.1554    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6727   -1.5255   -3.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9633   -3.4815    0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2999   -2.4365    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848   -3.3262    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873   -2.1298    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -3.1200   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571   -2.0990   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078   -1.6286   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096    1.7356   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648    1.8548   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319    0.1669   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    1.3466    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908    2.2642    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541    0.7611    2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563    2.0260    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207    2.6069   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    1.2620   -1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812    2.5934   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723    3.6418   -1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591    0.5899   -2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029    0.6531   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425   -0.4102    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7849   -1.6396    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5846   -2.4791    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4529   -1.0477   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0092    0.7924   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948    0.1030    2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547    2.4309    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8564    4.0460    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1430    2.0577   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1156    3.9510   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -2.2621   -2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601   -1.1072   -2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306   -0.6641   -2.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067   -0.6676    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252   -0.3454    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060   -2.3955   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -2.4568    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180   -2.8368    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -2.1704    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022   -0.1282    2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239    0.5439    2.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6142   -1.1433    3.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425    0.0755    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1302    1.9284   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5402    1.0036   -1.7214 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  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 23 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 36 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47  2  1  0
 46  6  1  0
 44 12  1  0
 44 17  1  0
 41 18  1  0
 34 25  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 13 63  1  0
 13 64  1  0
 13 65  1  0
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 33 86  1  0
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 45100  1  0
 46101  1  0
 47102  1  0
 47103  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.938  11.323   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.958  11.323   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.280   6.293   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.281   3.983   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.968   6.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.064   1.264   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.947   7.833   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.613   7.063   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.613   2.443   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.947   3.213   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.282   9.373   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.614   4.753   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.282   7.833   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.948   5.523   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.614   9.373   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.054   5.523   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.389   7.063   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.281   7.063   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.614   7.833   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.388   4.753   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.389   5.523   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.613   5.523   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.280   3.213   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.722   4.753   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.722   3.213   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.389   2.443   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.388   3.213   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.055   3.213   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.044   1.264   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.282   6.293   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.948  10.143   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.280   4.753   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.281   5.523   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.947   4.753   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.054   2.443   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.948   7.063   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.722   7.833   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -3.721   5.523   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -9.056   5.523   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -9.056   2.443   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -6.389   0.903   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.561   1.531   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.517  -0.183   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.282   4.753   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.615   7.063   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -5.055   4.753   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -3.721   2.443   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2   31                                                            
CONECT    3   32                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7    8   18                                                       
CONECT    8    7   22                                                       
CONECT    9   10   23                                                       
CONECT   10    9   34                                                       
CONECT   11   13   31                                                       
CONECT   12   14   33                                                       
CONECT   13   11   36                                                       
CONECT   14   12   36                                                       
CONECT   15   19   31                                                       
CONECT   16   20   32                                                       
CONECT   17   21   37                                                       
CONECT   18    7   19   33                                                  
CONECT   19   15   18   36                                                  
CONECT   20   16   27   38                                                  
CONECT   21   17   24   46                                                  
CONECT   22    8   32   34                                                  
CONECT   23    9   32   35                                                  
CONECT   24   21   25   39                                                  
CONECT   25   24   26   40                                                  
CONECT   26   25   28   41                                                  
CONECT   27   20   35   47                                                  
CONECT   28   26   46   47                                                  
CONECT   29   35   42   43                                                  
CONECT   30   36   44   45                                                  
CONECT   31    1    2   11   15                                             
CONECT   32    3   16   22   23                                             
CONECT   33    4   12   18   34                                             
CONECT   34    5   10   22   33                                             
CONECT   35    6   23   27   29                                             
CONECT   36   13   14   19   30                                             
CONECT   37   17                                                            
CONECT   38   20                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   26                                                            
CONECT   42   29                                                            
CONECT   43   29                                                            
CONECT   44   30                                                            
CONECT   45   30                                                            
CONECT   46   21   28                                                       
CONECT   47   27   28                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

COMPND    HMDB0034552
HETATM    1  C1  UNL     1      -7.355   2.328   0.530  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.019   1.016  -0.193  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.961   0.924  -1.348  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.254  -0.075   0.807  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.881  -1.431   0.297  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.403  -1.506  -0.146  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.466  -1.976  -1.550  1.00  0.00           C  
HETATM    8  O1  UNL     1      -5.069  -3.144  -1.781  1.00  0.00           O  
HETATM    9  O2  UNL     1      -5.923  -1.242  -2.614  1.00  0.00           O  
HETATM   10  C8  UNL     1      -4.715  -2.442   0.779  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.267  -2.313   0.990  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.529  -1.289   0.152  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.129  -2.036  -1.107  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.390  -0.168  -0.240  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.838   0.871  -0.843  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.345   0.802  -1.067  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.724   0.469   0.310  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.729   0.684   0.384  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.985   1.539   1.655  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.130   1.636  -0.738  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.589   1.938  -0.792  1.00  0.00           C  
HETATM   22  O3  UNL     1       2.748   2.682  -1.992  1.00  0.00           O  
HETATM   23  C20 UNL     1       3.389   0.674  -0.977  1.00  0.00           C  
HETATM   24  O4  UNL     1       4.547   0.760  -0.216  1.00  0.00           O  
HETATM   25  C21 UNL     1       5.716   0.738  -0.963  1.00  0.00           C  
HETATM   26  O5  UNL     1       6.529  -0.344  -0.741  1.00  0.00           O  
HETATM   27  C22 UNL     1       7.277  -0.329   0.404  1.00  0.00           C  
HETATM   28  C23 UNL     1       8.202  -1.551   0.343  1.00  0.00           C  
HETATM   29  O6  UNL     1       8.997  -1.422  -0.789  1.00  0.00           O  
HETATM   30  C24 UNL     1       8.185   0.886   0.490  1.00  0.00           C  
HETATM   31  O7  UNL     1       8.729   0.921   1.765  1.00  0.00           O  
HETATM   32  C25 UNL     1       7.385   2.162   0.291  1.00  0.00           C  
HETATM   33  O8  UNL     1       8.290   3.202   0.027  1.00  0.00           O  
HETATM   34  C26 UNL     1       6.489   2.037  -0.896  1.00  0.00           C  
HETATM   35  O9  UNL     1       5.608   3.099  -0.936  1.00  0.00           O  
HETATM   36  C27 UNL     1       2.633  -0.581  -0.724  1.00  0.00           C  
HETATM   37  C28 UNL     1       2.032  -1.181  -1.964  1.00  0.00           C  
HETATM   38  C29 UNL     1       3.625  -1.587  -0.208  1.00  0.00           C  
HETATM   39  O10 UNL     1       3.912  -2.614  -0.913  1.00  0.00           O  
HETATM   40  O11 UNL     1       4.248  -1.452   1.003  1.00  0.00           O  
HETATM   41  C30 UNL     1       1.625  -0.472   0.431  1.00  0.00           C  
HETATM   42  C31 UNL     1       0.998  -1.815   0.582  1.00  0.00           C  
HETATM   43  C32 UNL     1      -0.360  -1.893   1.126  1.00  0.00           C  
HETATM   44  C33 UNL     1      -1.315  -0.760   0.896  1.00  0.00           C  
HETATM   45  C34 UNL     1      -1.856  -0.393   2.294  1.00  0.00           C  
HETATM   46  C35 UNL     1      -4.855  -0.137   0.027  1.00  0.00           C  
HETATM   47  C36 UNL     1      -5.575   0.974  -0.638  1.00  0.00           C  
HETATM   48  H1  UNL     1      -8.135   2.176   1.278  1.00  0.00           H  
HETATM   49  H2  UNL     1      -6.452   2.690   1.080  1.00  0.00           H  
HETATM   50  H3  UNL     1      -7.603   3.120  -0.215  1.00  0.00           H  
HETATM   51  H4  UNL     1      -8.840   1.623  -1.246  1.00  0.00           H  
HETATM   52  H5  UNL     1      -7.425   1.164  -2.294  1.00  0.00           H  
HETATM   53  H6  UNL     1      -8.425  -0.089  -1.436  1.00  0.00           H  
HETATM   54  H7  UNL     1      -8.374  -0.112   0.958  1.00  0.00           H  
HETATM   55  H8  UNL     1      -6.857   0.155   1.820  1.00  0.00           H  
HETATM   56  H9  UNL     1      -7.575  -1.693  -0.506  1.00  0.00           H  
HETATM   57  H10 UNL     1      -7.083  -2.155   1.124  1.00  0.00           H  
HETATM   58  H11 UNL     1      -6.673  -1.525  -3.232  1.00  0.00           H  
HETATM   59  H12 UNL     1      -4.963  -3.482   0.391  1.00  0.00           H  
HETATM   60  H13 UNL     1      -5.300  -2.436   1.756  1.00  0.00           H  
HETATM   61  H14 UNL     1      -2.785  -3.326   0.827  1.00  0.00           H  
HETATM   62  H15 UNL     1      -3.087  -2.130   2.072  1.00  0.00           H  
HETATM   63  H16 UNL     1      -2.459  -3.120  -1.075  1.00  0.00           H  
HETATM   64  H17 UNL     1      -1.057  -2.099  -1.284  1.00  0.00           H  
HETATM   65  H18 UNL     1      -2.608  -1.629  -2.021  1.00  0.00           H  
HETATM   66  H19 UNL     1      -3.410   1.736  -1.172  1.00  0.00           H  
HETATM   67  H20 UNL     1      -1.065   1.855  -1.310  1.00  0.00           H  
HETATM   68  H21 UNL     1      -1.032   0.167  -1.866  1.00  0.00           H  
HETATM   69  H22 UNL     1      -1.208   1.347   0.871  1.00  0.00           H  
HETATM   70  H23 UNL     1       0.191   2.264   1.813  1.00  0.00           H  
HETATM   71  H24 UNL     1       1.054   0.761   2.472  1.00  0.00           H  
HETATM   72  H25 UNL     1       1.956   2.026   1.637  1.00  0.00           H  
HETATM   73  H26 UNL     1       0.621   2.607  -0.494  1.00  0.00           H  
HETATM   74  H27 UNL     1       0.844   1.262  -1.737  1.00  0.00           H  
HETATM   75  H28 UNL     1       2.981   2.593  -0.014  1.00  0.00           H  
HETATM   76  H29 UNL     1       2.572   3.642  -1.813  1.00  0.00           H  
HETATM   77  H30 UNL     1       3.759   0.590  -2.047  1.00  0.00           H  
HETATM   78  H31 UNL     1       5.403   0.653  -2.050  1.00  0.00           H  
HETATM   79  H32 UNL     1       6.742  -0.410   1.350  1.00  0.00           H  
HETATM   80  H33 UNL     1       8.785  -1.640   1.262  1.00  0.00           H  
HETATM   81  H34 UNL     1       7.585  -2.479   0.219  1.00  0.00           H  
HETATM   82  H35 UNL     1       8.453  -1.048  -1.509  1.00  0.00           H  
HETATM   83  H36 UNL     1       9.009   0.792  -0.246  1.00  0.00           H  
HETATM   84  H37 UNL     1       8.495   0.103   2.286  1.00  0.00           H  
HETATM   85  H38 UNL     1       6.855   2.431   1.217  1.00  0.00           H  
HETATM   86  H39 UNL     1       7.856   4.046   0.307  1.00  0.00           H  
HETATM   87  H40 UNL     1       7.143   2.058  -1.818  1.00  0.00           H  
HETATM   88  H41 UNL     1       6.116   3.951  -0.939  1.00  0.00           H  
HETATM   89  H42 UNL     1       2.302  -2.262  -2.099  1.00  0.00           H  
HETATM   90  H43 UNL     1       0.960  -1.107  -2.074  1.00  0.00           H  
HETATM   91  H44 UNL     1       2.531  -0.664  -2.835  1.00  0.00           H  
HETATM   92  H45 UNL     1       4.307  -0.668   1.600  1.00  0.00           H  
HETATM   93  H46 UNL     1       2.325  -0.345   1.319  1.00  0.00           H  
HETATM   94  H47 UNL     1       1.106  -2.396  -0.387  1.00  0.00           H  
HETATM   95  H48 UNL     1       1.672  -2.457   1.239  1.00  0.00           H  
HETATM   96  H49 UNL     1      -0.818  -2.837   0.694  1.00  0.00           H  
HETATM   97  H50 UNL     1      -0.301  -2.170   2.223  1.00  0.00           H  
HETATM   98  H51 UNL     1      -2.902  -0.128   2.306  1.00  0.00           H  
HETATM   99  H52 UNL     1      -1.324   0.544   2.648  1.00  0.00           H  
HETATM  100  H53 UNL     1      -1.614  -1.143   3.048  1.00  0.00           H  
HETATM  101  H54 UNL     1      -4.943   0.075   1.139  1.00  0.00           H  
HETATM  102  H55 UNL     1      -5.130   1.928  -0.218  1.00  0.00           H  
HETATM  103  H56 UNL     1      -5.540   1.004  -1.721  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3    4   47
CONECT    3   51   52   53
CONECT    4    5   54   55
CONECT    5    6   56   57
CONECT    6    7   10   46
CONECT    7    8    8    9
CONECT    9   58
CONECT   10   11   59   60
CONECT   11   12   61   62
CONECT   12   13   14   44
CONECT   13   63   64   65
CONECT   14   15   15   46
CONECT   15   16   66
CONECT   16   17   67   68
CONECT   17   18   44   69
CONECT   18   19   20   41
CONECT   19   70   71   72
CONECT   20   21   73   74
CONECT   21   22   23   75
CONECT   22   76
CONECT   23   24   36   77
CONECT   24   25
CONECT   25   26   34   78
CONECT   26   27
CONECT   27   28   30   79
CONECT   28   29   80   81
CONECT   29   82
CONECT   30   31   32   83
CONECT   31   84
CONECT   32   33   34   85
CONECT   33   86
CONECT   34   35   87
CONECT   35   88
CONECT   36   37   38   41
CONECT   37   89   90   91
CONECT   38   39   39   40
CONECT   40   92
CONECT   41   42   93
CONECT   42   43   94   95
CONECT   43   44   96   97
CONECT   44   45
CONECT   45   98   99  100
CONECT   46   47  101
CONECT   47  102  103
END

HMDB0034552
     RDKit          3D
Medicagenic acid 3-O-beta-D-glucoside
103108  0  0  0  0  0  0  0  0999 V2000
   -7.3553    2.3283    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0190    1.0164   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9608    0.9241   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2539   -0.0750    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8806   -1.4311    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4033   -1.5055   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660   -1.9761   -1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0691   -3.1441   -1.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9231   -1.2421   -2.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146   -2.4422    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670   -2.3133    0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286   -1.2888    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291   -2.0359   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902   -0.1676   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383    0.8712   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    0.8016   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237    0.4691    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    0.6838    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    1.5394    1.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300    1.6361   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    1.9375   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476    2.6821   -1.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886    0.6735   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5473    0.7599   -0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.7381   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5295   -0.3438   -0.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768   -0.3294    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024   -1.5515    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9966   -1.4220   -0.7889 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1852    0.8859    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7291    0.9207    1.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849    2.1617    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2897    3.2023    0.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4886    2.0371   -0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075    3.0994   -0.9357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331   -0.5812   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0316   -1.1815   -1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255   -1.5870   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119   -2.6139   -0.9125 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483   -1.4524    1.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251   -0.4715    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -1.8149    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602   -1.8927    1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   -0.7605    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8559   -0.3928    2.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8552   -0.1375    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5752    0.9740   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1355    2.1761    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4523    2.6898    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6032    3.1200   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8405    1.6227   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4254    1.1645   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4255   -0.0890   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3737   -0.1119    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8573    0.1551    1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5750   -1.6932   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0827   -2.1554    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6727   -1.5255   -3.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9633   -3.4815    0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2999   -2.4365    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848   -3.3262    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873   -2.1298    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -3.1200   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571   -2.0990   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078   -1.6286   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096    1.7356   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648    1.8548   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319    0.1669   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    1.3466    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908    2.2642    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541    0.7611    2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563    2.0260    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207    2.6069   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    1.2620   -1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812    2.5934   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723    3.6418   -1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591    0.5899   -2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029    0.6531   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425   -0.4102    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7849   -1.6396    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5846   -2.4791    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4529   -1.0477   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0092    0.7924   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948    0.1030    2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547    2.4309    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8564    4.0460    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1430    2.0577   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1156    3.9510   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -2.2621   -2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601   -1.1072   -2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306   -0.6641   -2.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067   -0.6676    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252   -0.3454    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060   -2.3955   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -2.4568    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180   -2.8368    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -2.1704    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022   -0.1282    2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239    0.5439    2.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6142   -1.1433    3.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425    0.0755    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1302    1.9284   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5402    1.0036   -1.7214 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  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 23 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 36 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47  2  1  0
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 44 12  1  0
 44 17  1  0
 41 18  1  0
 34 25  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  9 58  1  0
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 11 61  1  0
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 46101  1  0
 47102  1  0
 47103  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Medicagenate 3-O-b-D-glucoside	Generator
Medicagenate 3-O-beta-D-glucoside	Generator
Medicagenate 3-O-β-D-glucoside	Generator
Medicagenic acid 3-O-b-D-glucoside	Generator
Medicagenic acid 3-O-β-D-glucoside	Generator
Compound g2	HMDB
Medicagenic acid 3-O-beta-D-glucopyranoside	HMDB
Medicagenic acid-3-O-glucopyranoside	HMDB, MeSH
2-Hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylate	Generator
Medicagenic acid-3-O-glucopyranoside, potassium salt, (2beta,3beta,4alpha)-isomer	MeSH

Chemical Formula

C₃₆H₅₆O₁₁

Average Molecular Weight

664.8232

Monoisotopic Molecular Weight

664.382262634

IUPAC Name

2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid

Traditional Name

2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

CAS Registry Number

49792-23-6

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O

InChI Identifier

InChI=1S/C36H56O11/c1-31(2)11-13-36(30(44)45)14-12-33(4)18(19(36)15-31)7-8-22-32(3)16-20(38)27(35(6,29(42)43)23(32)9-10-34(22,33)5)47-28-26(41)25(40)24(39)21(17-37)46-28/h7,19-28,37-41H,8-17H2,1-6H3,(H,42,43)(H,44,45)

InChI Key

XCHARIIIZLLEBL-UHFFFAOYSA-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
12-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034552)

Source

Endogenous

Endogenous (HMDB: HMDB0034552)

Plant

Poaceae (HMDB: HMDB0034552)

Animal

Animal (HMDB: HMDB0034552)

Exogenous

Food

Food (HMDB: HMDB0034552)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Exogenous (HMDB: HMDB0034552)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034552)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034552)

Lipid metabolism pathway (HMDB: HMDB0034552)

Cellular process

Cell signaling (HMDB: HMDB0034552)

Biochemical process

Lipid transport (HMDB: HMDB0034552)

Role

Biological role

Energy source (HMDB: HMDB0034552)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034552)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	253 - 255 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.085 g/L	ALOGPS
logP	2.54	ALOGPS
logP	2.94	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	169.12 m³·mol⁻¹	ChemAxon
Polarizability	72.94 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	246.424	31661259
DarkChem	[M-H]-	238.821	31661259
DeepCCS	[M-2H]-	279.948	30932474
DeepCCS	[M+Na]+	254.517	30932474
AllCCS	[M+H]+	248.7	32859911
AllCCS	[M+H-H2O]+	248.1	32859911
AllCCS	[M+NH4]+	249.2	32859911
AllCCS	[M+Na]+	249.3	32859911
AllCCS	[M-H]-	228.5	32859911
AllCCS	[M+Na-2H]-	232.7	32859911
AllCCS	[M+HCOO]-	237.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.97 minutes	32390414
Predicted by Siyang on May 30, 2022	14.7297 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.91 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	105.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2976.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	152.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	207.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	267.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	534.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	731.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	217.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1101.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	591.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1678.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	415.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	480.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	278.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	239.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Medicagenic acid 3-O-beta-D-glucoside	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O	3518.7	Standard polar	33892256
Medicagenic acid 3-O-beta-D-glucoside	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O	4651.2	Standard non polar	33892256
Medicagenic acid 3-O-beta-D-glucoside	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O	5283.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside 6V, Positive-QTOF	splash10-03di-0000109000-824b79af2e606a41a659	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside 6V, Negative-QTOF	splash10-03di-0000109000-f23a68d7072af76ed4b5	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside 10V, Positive-QTOF	splash10-0frb-0000629000-e6c758616ddf59a78e81	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside 20V, Positive-QTOF	splash10-000i-0100912000-7471cc01bb3841385cc5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside 40V, Positive-QTOF	splash10-0a4r-2212910000-c1cb9640b680c7d7033b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside 10V, Negative-QTOF	splash10-0j4i-0100239000-44738c75631ea82e56d5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside 20V, Negative-QTOF	splash10-0zfr-1200967000-b358bffa9bc9f022f2f5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside 40V, Negative-QTOF	splash10-0a4i-3100920000-471f4c688daa0d4dca4a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside 10V, Negative-QTOF	splash10-03di-0000009000-4b52d33644e285975b52	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside 20V, Negative-QTOF	splash10-07or-5900548000-aa01b2bf1cdc0a006932	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside 40V, Negative-QTOF	splash10-0a4i-7100910000-65c7429cdcae58232ec4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside 10V, Positive-QTOF	splash10-014i-0000209000-ae55fef68eb2a87c32ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside 20V, Positive-QTOF	splash10-014r-0149618000-e0a3ea05a134cbde0dda	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medicagenic acid 3-O-beta-D-glucoside 40V, Positive-QTOF	splash10-001s-3912611000-ff20d226dba1cb3af5a4	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013059

KNApSAcK ID

Not Available

Chemspider ID

74886405

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13732714

PDB ID

Not Available

ChEBI ID

168949

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Medicagenic acid 3-O-beta-D-glucoside (HMDB0034552)

MOL for HMDB0034552 (Medicagenic acid 3-O-beta-D-glucoside)

3D MOL for HMDB0034552 (Medicagenic acid 3-O-beta-D-glucoside)

3D SDF for HMDB0034552 (Medicagenic acid 3-O-beta-D-glucoside)

3D-SDF for HMDB0034552 (Medicagenic acid 3-O-beta-D-glucoside)

PDB for HMDB0034552 (Medicagenic acid 3-O-beta-D-glucoside)

3D PDB for HMDB0034552 (Medicagenic acid 3-O-beta-D-glucoside)

SMILES for HMDB0034552 (Medicagenic acid 3-O-beta-D-glucoside)

INCHI for HMDB0034552 (Medicagenic acid 3-O-beta-D-glucoside)

Structure for HMDB0034552 (Medicagenic acid 3-O-beta-D-glucoside)

3D Structure for HMDB0034552 (Medicagenic acid 3-O-beta-D-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra