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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:50:41 UTC

Update Date

2022-03-07 02:54:39 UTC

HMDB ID

HMDB0035821

Secondary Accession Numbers

HMDB35821

Metabolite Identification

Common Name

Momordicoside G

Description

Momordicoside G belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Based on a literature review a small amount of articles have been published on Momordicoside G.

Structure

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


  Mrv0541 02241209322D          

 45 50  0  0  0  0            999 V2000
   -1.9174   -0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -1.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -1.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904   -1.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904   -0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -1.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -1.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363    1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278   -0.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -1.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6160   -2.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905   -2.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -0.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -0.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837    1.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320    2.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915    1.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432    1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027    0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2104    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8155    0.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -1.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7794   -0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7794   -1.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639   -1.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -0.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639    0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4949   -0.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4949   -1.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104   -1.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6022   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
 18 34  1  0  0  0  0
 21 22  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 45  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0035821
     RDKit          3D
Momordicoside G
105110  0  0  0  0  0  0  0  0999 V2000
    9.9242    0.2235   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0759    1.2191   -0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296    0.7453    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    1.8012    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0446    0.2778    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4291   -0.4328    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346   -0.4927   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1329   -1.6623   -1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -1.2329   -1.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605   -0.2436   -3.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199   -0.5482   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -1.4927    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783   -1.1139    1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    0.0975    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157    1.2752    0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657    0.3817    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    0.6083    1.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    0.5107    2.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -0.0244    1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354   -1.4288    1.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609   -1.6048    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559   -0.6402   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224   -1.3054   -1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -1.5102   -1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761   -0.2557   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    0.7978   -1.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798    0.1164   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824   -0.5734   -1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101   -1.1706   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3036   -0.3445    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2519    0.4401   -0.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5664    0.1457    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2046   -0.3479   -0.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5533   -0.4586   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0301   -1.5198    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4887   -2.7360   -0.4082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2106    0.8643   -0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6083    1.3789   -1.9866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3765    1.8755   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2119    2.5535    0.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2364    1.3072    0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6770    1.0001    2.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817    0.5154    1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304    1.9453    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9394    0.6382    2.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5880    0.6714   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6240   -0.1405    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3979   -0.6667   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6748    2.8190    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0113    1.5829    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3157    1.6771    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9009    0.9258    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3113   -0.7966    1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374    0.3021    2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2082   -1.2794    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1613    0.3577   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989   -2.3961   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -2.1242   -2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271   -2.1306   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420   -0.2042   -3.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511    0.8027   -2.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2553   -0.4876   -3.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973    0.3138   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8746   -0.9469    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4672    1.9520    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960    1.8979    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    1.3542    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1325   -2.3401   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1705   -2.4209   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    1.7641   -1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059    0.9766   -1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    0.4142   -2.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869    1.1665   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737   -1.3789   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003    0.1771   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464   -1.2895   -1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353   -2.2302   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8194   -0.3267    3.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9862    0.9871    2.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
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 26 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
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 30 88  1  0
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 35 91  1  0
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 36 93  1  0
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 38 95  1  0
 39 96  1  0
 40 97  1  0
 41 98  1  0
 42 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
 45104  1  0
 45105  1  0
M  END


  Mrv0541 02241209322D          

 45 50  0  0  0  0            999 V2000
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    0.2235   -1.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -1.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363    1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278   -0.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -1.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6160   -2.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905   -2.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -0.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -0.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1320    2.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0432    1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027    0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2104    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8155    0.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0639   -1.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -0.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639    0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4949   -1.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104   -1.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6022   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
 18 34  1  0  0  0  0
 21 22  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 45  1  0  0  0  0
 34 35  1  0  0  0  0
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 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
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 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035821

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(C)(C)\C=C\CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O)C(O)C1O)C5(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H60O8/c1-22(10-9-15-32(2,3)42-8)23-13-16-35(7)25-14-17-37-26(36(25,21-43-37)19-18-34(23,35)6)11-12-27(33(37,4)5)45-31-30(41)29(40)28(39)24(20-38)44-31/h9,14-15,17,22-31,38-41H,10-13,16,18-21H2,1-8H3/b15-9+

> <INCHI_KEY>
MQGABSJZVJOSCX-OQLLNIDSSA-N

> <FORMULA>
C37H60O8

> <MOLECULAR_WEIGHT>
632.8675

> <EXACT_MASS>
632.428818896

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
73.17354661234737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-({8-[(4E)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-yl}oxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
4.350223468666664

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200084385931639

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210546757678145

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108354408589

> <JCHEM_POLAR_SURFACE_AREA>
117.84000000000002

> <JCHEM_REFRACTIVITY>
173.7528

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-({8-[(4E)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-yl}oxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035821
     RDKit          3D
Momordicoside G
105110  0  0  0  0  0  0  0  0999 V2000
    9.9242    0.2235   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0759    1.2191   -0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296    0.7453    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    1.8012    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0446    0.2778    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4291   -0.4328    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346   -0.4927   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1329   -1.6623   -1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -1.2329   -1.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605   -0.2436   -3.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199   -0.5482   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -1.4927    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783   -1.1139    1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    0.0975    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157    1.2752    0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657    0.3817    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    0.6083    1.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    0.5107    2.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -0.0244    1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354   -1.4288    1.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609   -1.6048    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559   -0.6402   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224   -1.3054   -1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -1.5102   -1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761   -0.2557   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    0.7978   -1.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798    0.1164   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824   -0.5734   -1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101   -1.1706   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3036   -0.3445    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5664    0.1457    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2046   -0.3479   -0.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5533   -0.4586   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0301   -1.5198    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4887   -2.7360   -0.4082 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6083    1.3789   -1.9866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3765    1.8755   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2119    2.5535    0.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2364    1.3072    0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6770    1.0001    2.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817    0.5154    1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304    1.9453    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9394    0.6382    2.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5880    0.6714   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6240   -0.1405    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0113    1.5829    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3157    1.6771    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9009    0.9258    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3113   -0.7966    1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374    0.3021    2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2082   -1.2794    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0989   -2.3961   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -2.1242   -2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271   -2.1306   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420   -0.2042   -3.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2553   -0.4876   -3.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9553   -2.5535    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4672    1.9520    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960    1.8979    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    1.3542    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717    0.8471    2.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    0.8463    3.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0965   -1.3707    2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183   -0.7070   -2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325   -2.3401   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433   -1.6715   -2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705   -2.4209   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3219    0.4142   -2.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8737   -1.3789   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3464   -1.2895   -1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353   -2.2302   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500   -1.0997    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5271   -0.6886    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8898   -0.8489   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7605   -1.3246    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1301   -1.6490    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1824    0.6696   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3036    0.8088   -2.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0463    2.6549   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1630    2.3787    0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5006    2.1276    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5898    1.3149    2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4430    1.9574   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1470    2.5695    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    2.3964    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921    1.3918    3.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194   -0.3267    3.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9862    0.9871    2.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 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
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 30 43  1  0
 43 44  1  0
 43 45  1  0
 25 11  1  0
 41 32  1  0
 25 14  1  0
 22 16  1  0
 27 19  1  0
 43 19  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 15 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  0
 17 72  1  0
 18 73  1  0
 21 74  1  0
 21 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 26 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 32 89  1  0
 34 90  1  0
 35 91  1  0
 35 92  1  0
 36 93  1  0
 37 94  1  0
 38 95  1  0
 39 96  1  0
 40 97  1  0
 41 98  1  0
 42 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
 45104  1  0
 45105  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.579  -0.867   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.579  -2.408   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.246  -3.178   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.915  -2.408   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.915  -0.867   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.246  -0.099   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.417  -3.178   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.748  -2.408   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.748  -0.867   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.417  -0.099   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.076  -0.099   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.076   1.435   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.748   2.200   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.417   1.435   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.532  -0.571   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.428   0.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.532   1.904   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.915  -3.178   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.017  -4.514   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.476  -4.514   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.915   0.669   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.417  -1.637   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.076   2.975   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.076  -1.637   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.010   3.368   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.980   4.514   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.517   3.687   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.547   2.541   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.055   2.860   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.085   1.714   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.593   2.033   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.607   0.250   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.856   0.379   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.250  -2.408   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.250  -0.867   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.586  -0.099   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.922  -0.867   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.922  -2.408   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.586  -3.178   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.915  -0.099   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -7.586   1.435   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -10.257  -0.099   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -10.257  -3.178   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -11.593  -2.408   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.457  -1.111   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4   19   20                                             
CONECT    4    3    5    7   22                                             
CONECT    5    4    6   10                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14   21                                             
CONECT   11    9   12   15   24                                             
CONECT   12   11   13   17   23                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   25                                                  
CONECT   18    2   34                                                       
CONECT   19    3                                                            
CONECT   20    3                                                            
CONECT   21   10   22                                                       
CONECT   22    4   21                                                       
CONECT   23   12                                                            
CONECT   24   11                                                            
CONECT   25   17   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   45                                                       
CONECT   34   18   35   39                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   43                                                  
CONECT   39   34   38                                                       
CONECT   40   35                                                            
CONECT   41   36                                                            
CONECT   42   37                                                            
CONECT   43   38   44                                                       
CONECT   44   43                                                            
CONECT   45   33                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

COMPND    HMDB0035821
HETATM    1  C1  UNL     1       9.924   0.223  -0.765  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.076   1.219  -0.339  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.230   0.745   0.637  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.277   1.801   1.136  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.045   0.278   1.849  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.429  -0.433   0.199  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.935  -0.493  -1.053  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.133  -1.662  -1.508  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.723  -1.233  -1.938  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.860  -0.244  -3.081  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.020  -0.548  -0.802  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.932  -1.493   0.411  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.678  -1.114   1.162  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.197   0.097   0.448  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.016   1.275   0.906  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.766   0.382   0.522  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.245   0.608   1.913  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.059   0.511   2.131  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.009  -0.024   1.147  1.00  0.00           C  
HETATM   20  O2  UNL     1      -1.935  -1.429   1.243  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.561  -1.605   1.025  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.156  -0.640  -0.076  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.322  -1.305  -1.302  1.00  0.00           C  
HETATM   24  C22 UNL     1       1.806  -1.510  -1.378  1.00  0.00           C  
HETATM   25  C23 UNL     1       2.576  -0.256  -0.995  1.00  0.00           C  
HETATM   26  C24 UNL     1       2.204   0.798  -1.957  1.00  0.00           C  
HETATM   27  C25 UNL     1      -1.480   0.116  -0.289  1.00  0.00           C  
HETATM   28  C26 UNL     1      -2.382  -0.573  -1.234  1.00  0.00           C  
HETATM   29  C27 UNL     1      -3.610  -1.171  -0.664  1.00  0.00           C  
HETATM   30  C28 UNL     1      -4.304  -0.345   0.387  1.00  0.00           C  
HETATM   31  O3  UNL     1      -5.252   0.440  -0.219  1.00  0.00           O  
HETATM   32  C29 UNL     1      -6.566   0.146   0.125  1.00  0.00           C  
HETATM   33  O4  UNL     1      -7.205  -0.348  -0.988  1.00  0.00           O  
HETATM   34  C30 UNL     1      -8.553  -0.459  -0.916  1.00  0.00           C  
HETATM   35  C31 UNL     1      -9.030  -1.520   0.054  1.00  0.00           C  
HETATM   36  O5  UNL     1      -8.489  -2.736  -0.408  1.00  0.00           O  
HETATM   37  C32 UNL     1      -9.211   0.864  -0.732  1.00  0.00           C  
HETATM   38  O6  UNL     1      -9.608   1.379  -1.987  1.00  0.00           O  
HETATM   39  C33 UNL     1      -8.377   1.875  -0.036  1.00  0.00           C  
HETATM   40  O7  UNL     1      -9.212   2.554   0.881  1.00  0.00           O  
HETATM   41  C34 UNL     1      -7.236   1.307   0.769  1.00  0.00           C  
HETATM   42  O8  UNL     1      -7.677   1.000   2.073  1.00  0.00           O  
HETATM   43  C35 UNL     1      -3.382   0.515   1.188  1.00  0.00           C  
HETATM   44  C36 UNL     1      -3.330   1.945   0.632  1.00  0.00           C  
HETATM   45  C37 UNL     1      -3.939   0.638   2.591  1.00  0.00           C  
HETATM   46  H1  UNL     1      10.588   0.671  -1.559  1.00  0.00           H  
HETATM   47  H2  UNL     1      10.624  -0.140   0.016  1.00  0.00           H  
HETATM   48  H3  UNL     1       9.398  -0.667  -1.153  1.00  0.00           H  
HETATM   49  H4  UNL     1       7.675   2.819   1.099  1.00  0.00           H  
HETATM   50  H5  UNL     1       7.011   1.583   2.204  1.00  0.00           H  
HETATM   51  H6  UNL     1       6.316   1.677   0.576  1.00  0.00           H  
HETATM   52  H7  UNL     1       9.901   0.926   2.049  1.00  0.00           H  
HETATM   53  H8  UNL     1       9.311  -0.797   1.705  1.00  0.00           H  
HETATM   54  H9  UNL     1       8.337   0.302   2.711  1.00  0.00           H  
HETATM   55  H10 UNL     1       7.208  -1.279   0.842  1.00  0.00           H  
HETATM   56  H11 UNL     1       7.161   0.358  -1.687  1.00  0.00           H  
HETATM   57  H12 UNL     1       6.099  -2.396  -0.700  1.00  0.00           H  
HETATM   58  H13 UNL     1       6.673  -2.124  -2.354  1.00  0.00           H  
HETATM   59  H14 UNL     1       4.227  -2.131  -2.329  1.00  0.00           H  
HETATM   60  H15 UNL     1       5.942  -0.204  -3.425  1.00  0.00           H  
HETATM   61  H16 UNL     1       4.651   0.803  -2.792  1.00  0.00           H  
HETATM   62  H17 UNL     1       4.255  -0.488  -3.960  1.00  0.00           H  
HETATM   63  H18 UNL     1       4.597   0.314  -0.488  1.00  0.00           H  
HETATM   64  H19 UNL     1       4.813  -1.337   1.069  1.00  0.00           H  
HETATM   65  H20 UNL     1       3.955  -2.554   0.099  1.00  0.00           H  
HETATM   66  H21 UNL     1       2.016  -1.999   1.110  1.00  0.00           H  
HETATM   67  H22 UNL     1       2.875  -0.947   2.243  1.00  0.00           H  
HETATM   68  H23 UNL     1       3.918   0.941   1.477  1.00  0.00           H  
HETATM   69  H24 UNL     1       2.467   1.952   1.588  1.00  0.00           H  
HETATM   70  H25 UNL     1       3.396   1.898   0.076  1.00  0.00           H  
HETATM   71  H26 UNL     1       0.564   1.354   0.006  1.00  0.00           H  
HETATM   72  H27 UNL     1       0.872   0.847   2.751  1.00  0.00           H  
HETATM   73  H28 UNL     1      -1.432   0.846   3.087  1.00  0.00           H  
HETATM   74  H29 UNL     1      -0.435  -2.663   0.723  1.00  0.00           H  
HETATM   75  H30 UNL     1      -0.096  -1.371   2.005  1.00  0.00           H  
HETATM   76  H31 UNL     1       0.018  -0.707  -2.189  1.00  0.00           H  
HETATM   77  H32 UNL     1      -0.132  -2.340  -1.352  1.00  0.00           H  
HETATM   78  H33 UNL     1       2.043  -1.672  -2.472  1.00  0.00           H  
HETATM   79  H34 UNL     1       2.170  -2.421  -0.874  1.00  0.00           H  
HETATM   80  H35 UNL     1       2.690   1.764  -1.881  1.00  0.00           H  
HETATM   81  H36 UNL     1       1.106   0.977  -1.857  1.00  0.00           H  
HETATM   82  H37 UNL     1       2.322   0.414  -2.987  1.00  0.00           H  
HETATM   83  H38 UNL     1      -1.287   1.166  -0.549  1.00  0.00           H  
HETATM   84  H39 UNL     1      -1.874  -1.379  -1.831  1.00  0.00           H  
HETATM   85  H40 UNL     1      -2.700   0.177  -2.016  1.00  0.00           H  
HETATM   86  H41 UNL     1      -4.346  -1.290  -1.515  1.00  0.00           H  
HETATM   87  H42 UNL     1      -3.435  -2.230  -0.344  1.00  0.00           H  
HETATM   88  H43 UNL     1      -4.750  -1.100   1.089  1.00  0.00           H  
HETATM   89  H44 UNL     1      -6.527  -0.689   0.855  1.00  0.00           H  
HETATM   90  H45 UNL     1      -8.890  -0.849  -1.926  1.00  0.00           H  
HETATM   91  H46 UNL     1      -8.761  -1.325   1.100  1.00  0.00           H  
HETATM   92  H47 UNL     1     -10.130  -1.649   0.013  1.00  0.00           H  
HETATM   93  H48 UNL     1      -8.278  -3.292   0.381  1.00  0.00           H  
HETATM   94  H49 UNL     1     -10.182   0.670  -0.189  1.00  0.00           H  
HETATM   95  H50 UNL     1      -9.304   0.809  -2.730  1.00  0.00           H  
HETATM   96  H51 UNL     1      -8.046   2.655  -0.754  1.00  0.00           H  
HETATM   97  H52 UNL     1     -10.163   2.379   0.689  1.00  0.00           H  
HETATM   98  H53 UNL     1      -6.501   2.128   0.902  1.00  0.00           H  
HETATM   99  H54 UNL     1      -8.590   1.315   2.245  1.00  0.00           H  
HETATM  100  H55 UNL     1      -3.443   1.957  -0.459  1.00  0.00           H  
HETATM  101  H56 UNL     1      -4.147   2.569   1.049  1.00  0.00           H  
HETATM  102  H57 UNL     1      -2.383   2.396   0.982  1.00  0.00           H  
HETATM  103  H58 UNL     1      -3.392   1.392   3.192  1.00  0.00           H  
HETATM  104  H59 UNL     1      -3.819  -0.327   3.123  1.00  0.00           H  
HETATM  105  H60 UNL     1      -4.986   0.987   2.557  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3
CONECT    3    4    5    6
CONECT    4   49   50   51
CONECT    5   52   53   54
CONECT    6    7    7   55
CONECT    7    8   56
CONECT    8    9   57   58
CONECT    9   10   11   59
CONECT   10   60   61   62
CONECT   11   12   25   63
CONECT   12   13   64   65
CONECT   13   14   66   67
CONECT   14   15   16   25
CONECT   15   68   69   70
CONECT   16   17   22   71
CONECT   17   18   18   72
CONECT   18   19   73
CONECT   19   20   27   43
CONECT   20   21
CONECT   21   22   74   75
CONECT   22   23   27
CONECT   23   24   76   77
CONECT   24   25   78   79
CONECT   25   26
CONECT   26   80   81   82
CONECT   27   28   83
CONECT   28   29   84   85
CONECT   29   30   86   87
CONECT   30   31   43   88
CONECT   31   32
CONECT   32   33   41   89
CONECT   33   34
CONECT   34   35   37   90
CONECT   35   36   91   92
CONECT   36   93
CONECT   37   38   39   94
CONECT   38   95
CONECT   39   40   41   96
CONECT   40   97
CONECT   41   42   98
CONECT   42   99
CONECT   43   44   45
CONECT   44  100  101  102
CONECT   45  103  104  105
END

HMDB0035821
     RDKit          3D
Momordicoside G
105110  0  0  0  0  0  0  0  0999 V2000
    9.9242    0.2235   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0759    1.2191   -0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296    0.7453    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    1.8012    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0446    0.2778    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4291   -0.4328    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346   -0.4927   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1329   -1.6623   -1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -1.2329   -1.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605   -0.2436   -3.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199   -0.5482   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -1.4927    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783   -1.1139    1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    0.0975    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157    1.2752    0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657    0.3817    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    0.6083    1.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    0.5107    2.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -0.0244    1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354   -1.4288    1.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609   -1.6048    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559   -0.6402   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224   -1.3054   -1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -1.5102   -1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761   -0.2557   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    0.7978   -1.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798    0.1164   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824   -0.5734   -1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101   -1.1706   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3036   -0.3445    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2519    0.4401   -0.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5664    0.1457    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2046   -0.3479   -0.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5533   -0.4586   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0301   -1.5198    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4887   -2.7360   -0.4082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2106    0.8643   -0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6083    1.3789   -1.9866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3765    1.8755   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2119    2.5535    0.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2364    1.3072    0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6770    1.0001    2.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817    0.5154    1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304    1.9453    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9394    0.6382    2.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5880    0.6714   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6240   -0.1405    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3979   -0.6667   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6748    2.8190    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0113    1.5829    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3157    1.6771    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9009    0.9258    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3113   -0.7966    1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374    0.3021    2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2082   -1.2794    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1613    0.3577   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989   -2.3961   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -2.1242   -2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271   -2.1306   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420   -0.2042   -3.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511    0.8027   -2.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2553   -0.4876   -3.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973    0.3138   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8135   -1.3367    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553   -2.5535    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157   -1.9987    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -0.9469    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183    0.9413    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    1.9520    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960    1.8979    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    1.3542    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717    0.8471    2.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    0.8463    3.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4351   -2.6627    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965   -1.3707    2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183   -0.7070   -2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325   -2.3401   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433   -1.6715   -2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705   -2.4209   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    1.7641   -1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059    0.9766   -1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    0.4142   -2.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869    1.1665   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737   -1.3789   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003    0.1771   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464   -1.2895   -1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353   -2.2302   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500   -1.0997    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5271   -0.6886    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8898   -0.8489   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7605   -1.3246    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1301   -1.6490    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2782   -3.2917    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1824    0.6696   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3036    0.8088   -2.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0463    2.6549   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1630    2.3787    0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5006    2.1276    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5898    1.3149    2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4430    1.9574   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1470    2.5695    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    2.3964    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921    1.3918    3.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194   -0.3267    3.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9862    0.9871    2.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 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
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 30 43  1  0
 43 44  1  0
 43 45  1  0
 25 11  1  0
 41 32  1  0
 25 14  1  0
 22 16  1  0
 27 19  1  0
 43 19  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  5 54  1  0
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 45104  1  0
 45105  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₇H₆₀O₈

Average Molecular Weight

632.8675

Monoisotopic Molecular Weight

632.428818896

IUPAC Name

2-(hydroxymethyl)-6-({8-[(4E)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-yl}oxy)oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-({8-[(4E)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-yl}oxy)oxane-3,4,5-triol

CAS Registry Number

81371-54-2

SMILES

COC(C)(C)\C=C\CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O)C(O)C1O)C5(C)C

InChI Identifier

InChI=1S/C37H60O8/c1-22(10-9-15-32(2,3)42-8)23-13-16-35(7)25-14-17-37-26(36(25,21-43-37)19-18-34(23,35)6)11-12-27(33(37,4)5)45-31-30(41)29(40)28(39)24(20-38)44-31/h9,14-15,17,22-31,38-41H,10-13,16,18-21H2,1-8H3/b15-9+

InChI Key

MQGABSJZVJOSCX-OQLLNIDSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Cucurbitacin skeleton
Triterpenoid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Tetrahydrofuran
Secondary alcohol
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Bitter gourd (FooDB: FOOD00115)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	183 - 187 °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	0.0025 g/L	ALOGPS
logP	4.96	ALOGPS
logP	4.35	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	117.84 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	173.75 m³·mol⁻¹	ChemAxon
Polarizability	73.17 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	243.173	31661259
DarkChem	[M-H]-	232.639	31661259
DeepCCS	[M-2H]-	282.188	30932474
DeepCCS	[M+Na]+	257.377	30932474
AllCCS	[M+H]+	252.6	32859911
AllCCS	[M+H-H2O]+	251.8	32859911
AllCCS	[M+NH4]+	253.4	32859911
AllCCS	[M+Na]+	253.6	32859911
AllCCS	[M-H]-	226.5	32859911
AllCCS	[M+Na-2H]-	231.2	32859911
AllCCS	[M+HCOO]-	236.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Momordicoside G	COC(C)(C)\C=C\CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O)C(O)C1O)C5(C)C	3458.1	Standard polar	33892256
Momordicoside G	COC(C)(C)\C=C\CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O)C(O)C1O)C5(C)C	3978.9	Standard non polar	33892256
Momordicoside G	COC(C)(C)\C=C\CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O)C(O)C1O)C5(C)C	4729.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Momordicoside G,1TMS,isomer #1	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C5(C)C	4667.4	Semi standard non polar	33892256
Momordicoside G,1TMS,isomer #2	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C5(C)C	4668.2	Semi standard non polar	33892256
Momordicoside G,1TMS,isomer #3	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C5(C)C	4635.0	Semi standard non polar	33892256
Momordicoside G,1TMS,isomer #4	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C5(C)C	4625.8	Semi standard non polar	33892256
Momordicoside G,2TMS,isomer #1	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C5(C)C	4601.1	Semi standard non polar	33892256
Momordicoside G,2TMS,isomer #2	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C5(C)C	4576.2	Semi standard non polar	33892256
Momordicoside G,2TMS,isomer #3	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C5(C)C	4569.1	Semi standard non polar	33892256
Momordicoside G,2TMS,isomer #4	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C5(C)C	4580.3	Semi standard non polar	33892256
Momordicoside G,2TMS,isomer #5	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C5(C)C	4567.6	Semi standard non polar	33892256
Momordicoside G,2TMS,isomer #6	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C5(C)C	4576.7	Semi standard non polar	33892256
Momordicoside G,3TMS,isomer #1	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C5(C)C	4526.4	Semi standard non polar	33892256
Momordicoside G,3TMS,isomer #2	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C5(C)C	4498.1	Semi standard non polar	33892256
Momordicoside G,3TMS,isomer #3	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C5(C)C	4508.9	Semi standard non polar	33892256
Momordicoside G,3TMS,isomer #4	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C5(C)C	4515.6	Semi standard non polar	33892256
Momordicoside G,1TBDMS,isomer #1	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C5(C)C	4869.8	Semi standard non polar	33892256
Momordicoside G,1TBDMS,isomer #2	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C5(C)C	4880.1	Semi standard non polar	33892256
Momordicoside G,1TBDMS,isomer #3	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C5(C)C	4839.7	Semi standard non polar	33892256
Momordicoside G,1TBDMS,isomer #4	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C5(C)C	4838.2	Semi standard non polar	33892256
Momordicoside G,2TBDMS,isomer #1	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C5(C)C	4988.0	Semi standard non polar	33892256
Momordicoside G,2TBDMS,isomer #2	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C5(C)C	4959.5	Semi standard non polar	33892256
Momordicoside G,2TBDMS,isomer #3	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C5(C)C	4966.3	Semi standard non polar	33892256
Momordicoside G,2TBDMS,isomer #4	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C5(C)C	4967.2	Semi standard non polar	33892256
Momordicoside G,2TBDMS,isomer #5	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C5(C)C	4965.2	Semi standard non polar	33892256
Momordicoside G,2TBDMS,isomer #6	COC(C)(C)/C=C/CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C5(C)C	4970.6	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 - Momordicoside G GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gb9-4410219000-b74c667fc68d22ec7d22	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside G GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside G GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside G GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside G GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside G GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside G GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside G GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside G GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside G GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside G GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside G GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside G GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside G GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside G GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside G GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside G GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside G GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside G GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside G GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside G GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside G GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside G GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside G GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momordicoside G GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside G 10V, Positive-QTOF	splash10-0fl0-0000906000-3d4c4fd2617ca9ca6d6b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside G 20V, Positive-QTOF	splash10-00di-1202900000-69368bfbba4ba3a679b0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside G 40V, Positive-QTOF	splash10-00dr-4259800000-dbb99eaec6fa72776ce4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside G 10V, Negative-QTOF	splash10-00lr-1200819000-f35765365f17d8bb5e68	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside G 20V, Negative-QTOF	splash10-0gb9-1100901000-34f1f7bf592a13f45df7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside G 40V, Negative-QTOF	splash10-0fri-2000900000-1c6ee9b9de945a6b8ec3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside G 10V, Negative-QTOF	splash10-001i-0000009000-ee95f3cc0c28db2a72a4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside G 20V, Negative-QTOF	splash10-001i-3000049000-6659b2a621bde8a0dc8c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside G 40V, Negative-QTOF	splash10-0a4i-9000043000-b55747a72476a87c301c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside G 10V, Positive-QTOF	splash10-0kai-0901487000-f0904c11f1b2e2fbcacc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside G 20V, Positive-QTOF	splash10-001i-9602412000-55c8367590188cf4ac85	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momordicoside G 40V, Positive-QTOF	splash10-014i-8904313000-8cc97448f0e56972b4e5	2021-09-25	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

Not Available

KNApSAcK ID

C00030784

Chemspider ID

28425436

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91895422

PDB ID

Not Available

ChEBI ID

176261

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 Momordicoside G (HMDB0035821)

MOL for HMDB0035821 (Momordicoside G)

3D MOL for HMDB0035821 (Momordicoside G)

3D SDF for HMDB0035821 (Momordicoside G)

3D-SDF for HMDB0035821 (Momordicoside G)

PDB for HMDB0035821 (Momordicoside G)

3D PDB for HMDB0035821 (Momordicoside G)

SMILES for HMDB0035821 (Momordicoside G)

INCHI for HMDB0035821 (Momordicoside G)

Structure for HMDB0035821 (Momordicoside G)

3D Structure for HMDB0035821 (Momordicoside G)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra