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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:13:31 UTC

Update Date

2022-03-07 02:57:03 UTC

HMDB ID

HMDB0041534

Secondary Accession Numbers

HMDB41534

Metabolite Identification

Common Name

Ginsenoside Rh4

Description

Ginsenoside Rh4 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ginsenoside Rh4 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061312442D          

 44 48  0  0  0  0            999 V2000
   -3.5685    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685   -0.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542   -0.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413   -0.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    1.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -0.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    1.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    1.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    2.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774    0.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578    1.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774    2.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841   -0.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    1.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -1.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    3.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332    3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819    3.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404    3.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962    3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034    4.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547    3.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    3.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989    2.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -1.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088   -2.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068   -2.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -1.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068   -1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -0.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340   -1.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354   -2.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068   -3.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088   -4.2023    0.0000 O   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
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  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
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 22 34  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  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
 36 37  1  0  0  0  0
 36 43  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 41  1  0  0  0  0
 39 40  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0041534
     RDKit          3D
Ginsenoside Rh4
104108  0  0  0  0  0  0  0  0999 V2000
    7.0961    0.8129   -2.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6304   -0.1638   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3502   -1.3575   -1.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4742    0.0155    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7617    1.1935    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933    0.8223    1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394    1.1672    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531    1.9854   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319    0.7263    2.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    1.8904    2.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452    1.5789    2.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984    0.0730    2.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870   -0.4289    3.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -0.1088    1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -1.5398    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463   -2.0270    2.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -2.4179    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816   -1.5085    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -2.2106   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366   -3.2371    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -2.9436   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611   -3.0342   -2.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338   -2.8628   -2.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496   -4.0009   -2.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -1.6204   -2.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591   -1.9426   -1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567   -0.5557   -3.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -1.1317   -0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549   -0.1224   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180    0.9845   -0.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    1.4863   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053    2.7665    0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6825    2.8337    1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7062    4.1628    1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7012    4.1128    2.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0359    2.4273    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9916    3.3584    1.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0324    2.4213   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2200    1.8261   -1.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893    1.5816   -1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157    2.1792   -2.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534    0.5063    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026   -0.5652    1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -1.0763    2.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5199    0.6137   -3.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066    0.8718   -2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5421    1.8113   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7192   -2.2587   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6362   -1.2616   -2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3055   -1.4260   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633   -0.6941    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831    1.9225   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4780    1.7238    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7537    0.2138    2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777    1.3170   -0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045    2.3972   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    2.8832   -0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812    0.1324    2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    2.7761    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669    2.1772    3.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    2.0634    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    1.8385    3.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122    0.2795    4.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -1.4089    3.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179   -0.4302    4.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1640   -1.6271    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0585   -2.9026    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884   -3.2272    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -0.8647   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0155   -2.5001   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -4.0152   -3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3028   -4.8176   -2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7274   -1.6851   -2.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431   -1.3728   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230   -3.0240   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -0.3904   -3.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579   -0.9315   -4.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    0.3573   -2.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  2  4  2  3
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 36 94  1  0
 37 95  1  0
 38 96  1  0
 39 97  1  0
 40 98  1  0
 41 99  1  0
 42100  1  0
 42101  1  0
 44102  1  0
 44103  1  0
 44104  1  0
M  END


  Mrv0541 05061312442D          

 44 48  0  0  0  0            999 V2000
   -3.5685    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685   -0.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542   -0.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413   -0.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    1.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -0.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    1.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    1.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    2.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774    0.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578    1.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774    2.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841   -0.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    1.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -1.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    3.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332    3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819    3.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404    3.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962    3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034    4.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547    3.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    3.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989    2.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -1.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088   -2.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068   -2.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -1.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068   -1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -0.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340   -1.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354   -2.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068   -3.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088   -4.2023    0.0000 O   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
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  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
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 22 34  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  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
 36 37  1  0  0  0  0
 36 43  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 41  1  0  0  0  0
 39 40  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041534

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CC\C=C(/C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(39)33(4,5)31(34)23(17-36(25,35)8)43-32-30(42)29(41)28(40)24(18-37)44-32/h10-11,21-32,37-42H,9,12-18H2,1-8H3/b20-11+

> <INCHI_KEY>
OZTXYFOXQFKYRP-RGVLZGJSSA-N

> <FORMULA>
C36H60O8

> <MOLECULAR_WEIGHT>
620.8568

> <EXACT_MASS>
620.428818896

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
71.78176362070042

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-[(2E)-6-methylhepta-2,5-dien-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.3619651059999986

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.188126658752765

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209174729361132

> <JCHEM_PKA_STRONGEST_BASIC>
-0.44687248345506847

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
170.40960000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-[(2E)-6-methylhepta-2,5-dien-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041534
     RDKit          3D
Ginsenoside Rh4
104108  0  0  0  0  0  0  0  0999 V2000
    7.0961    0.8129   -2.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6304   -0.1638   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3502   -1.3575   -1.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4742    0.0155    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7617    1.1935    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933    0.8223    1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394    1.1672    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531    1.9854   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319    0.7263    2.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    1.8904    2.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452    1.5789    2.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984    0.0730    2.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870   -0.4289    3.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -0.1088    1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -1.5398    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463   -2.0270    2.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -2.4179    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816   -1.5085    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -2.2106   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366   -3.2371    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -2.9436   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611   -3.0342   -2.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338   -2.8628   -2.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496   -4.0009   -2.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -1.6204   -2.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591   -1.9426   -1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567   -0.5557   -3.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -1.1317   -0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549   -0.1224   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180    0.9845   -0.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    1.4863   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053    2.7665    0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6825    2.8337    1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7062    4.1628    1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7012    4.1128    2.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0359    2.4273    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9916    3.3584    1.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0324    2.4213   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2200    1.8261   -1.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893    1.5816   -1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157    2.1792   -2.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534    0.5063    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026   -0.5652    1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -1.0763    2.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5199    0.6137   -3.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066    0.8718   -2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5421    1.8113   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7192   -2.2587   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6362   -1.2616   -2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3055   -1.4260   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633   -0.6941    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831    1.9225   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4780    1.7238    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7537    0.2138    2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777    1.3170   -0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045    2.3972   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    2.8832   -0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812    0.1324    2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    2.7761    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669    2.1772    3.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    2.0634    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    1.8385    3.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122    0.2795    4.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -1.4089    3.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179   -0.4302    4.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    0.4486    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640   -1.6271    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130   -2.3726    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -2.9026    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884   -3.2272    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -0.8647   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -4.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -3.0737    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759   -3.3723    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -3.9958   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155   -2.5001   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -4.0152   -3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313   -2.2763   -3.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113   -2.8022   -3.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -4.8176   -2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7274   -1.6851   -2.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431   -1.3728   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230   -3.0240   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -0.3904   -3.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579   -0.9315   -4.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    0.3573   -2.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453   -0.5570   -1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860   -0.4619    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945    0.8251    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3937    2.0636    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9222    4.9917    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207    4.3072    2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022    3.6768    3.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3685    1.4365    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8179    3.2908    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9739    3.4586   -1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5771    2.2171   -2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2504    0.5813   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677    2.6386   -2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    1.3168    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694    0.8221   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523   -1.8511    3.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -1.4450    2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371   -0.1824    3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 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
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 29 42  1  0
 42 43  1  0
 43 44  1  0
 14  9  1  0
 43 18  1  0
 43 12  1  0
 28 19  1  0
 40 31  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  8 55  1  0
  8 56  1  0
  8 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
 14 66  1  0
 15 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  0
 20 72  1  0
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 21 75  1  0
 21 76  1  0
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 22 78  1  0
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 24 80  1  0
 26 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  0
 29 88  1  0
 31 89  1  0
 33 90  1  0
 34 91  1  0
 34 92  1  0
 35 93  1  0
 36 94  1  0
 37 95  1  0
 38 96  1  0
 39 97  1  0
 40 98  1  0
 41 99  1  0
 42100  1  0
 42101  1  0
 44102  1  0
 44103  1  0
 44104  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      -6.661   1.401   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.661  -0.140   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.328  -0.911   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.997  -0.140   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.997   1.401   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.328   2.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.664  -0.911   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.333  -0.140   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.333   1.401   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.664   2.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.005   2.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.005   3.703   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.333   4.469   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.664   3.703   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.451   1.697   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.348   2.938   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.451   4.173   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.997  -0.911   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.099  -2.246   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.557  -2.246   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.997   2.938   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.664  -2.452   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.333   2.938   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.333   6.010   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.005   0.628   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.929   5.637   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.900   6.783   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.435   5.956   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.913   7.420   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.420   7.738   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.449   6.593   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.956   6.911   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.971   5.129   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.328  -3.222   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.323  -4.764   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.013  -5.532   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.343  -4.764   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.343  -3.222   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.013  -2.457   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.015  -0.916   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.677  -2.452   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.679  -5.534   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.013  -7.074   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.323  -7.844   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4   19   20                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   21                                             
CONECT    6    1    5                                                       
CONECT    7    4    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   23                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   25                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14   24                                                  
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   26                                                  
CONECT   18    2                                                            
CONECT   19    3                                                            
CONECT   20    3                                                            
CONECT   21    5                                                            
CONECT   22    7   34                                                       
CONECT   23    9                                                            
CONECT   24   13                                                            
CONECT   25   11                                                            
CONECT   26   17   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   22   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   34   38   40                                                  
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   37                                                            
CONECT   43   36   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0041534
HETATM    1  C1  UNL     1       7.096   0.813  -2.228  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.630  -0.164  -1.259  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.350  -1.358  -1.759  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.474   0.015   0.026  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.762   1.193   0.542  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.593   0.822   1.383  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.339   1.167   1.138  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.053   1.985  -0.059  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.232   0.726   2.072  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.417   1.890   2.528  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.945   1.579   2.227  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.998   0.073   2.158  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.287  -0.429   3.530  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.233  -0.109   1.298  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.619  -1.540   1.127  1.00  0.00           C  
HETATM   16  O1  UNL     1       3.446  -2.027   2.112  1.00  0.00           O  
HETATM   17  C16 UNL     1       1.368  -2.418   0.956  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.282  -1.508   0.478  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.796  -2.211  -0.334  1.00  0.00           C  
HETATM   20  C19 UNL     1      -1.537  -3.237   0.432  1.00  0.00           C  
HETATM   21  C20 UNL     1       0.007  -2.944  -1.408  1.00  0.00           C  
HETATM   22  C21 UNL     1      -0.661  -3.034  -2.715  1.00  0.00           C  
HETATM   23  C22 UNL     1      -2.134  -2.863  -2.716  1.00  0.00           C  
HETATM   24  O2  UNL     1      -2.850  -4.001  -2.312  1.00  0.00           O  
HETATM   25  C23 UNL     1      -2.598  -1.620  -2.006  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.959  -1.943  -1.455  1.00  0.00           C  
HETATM   27  C25 UNL     1      -2.757  -0.556  -3.074  1.00  0.00           C  
HETATM   28  C26 UNL     1      -1.616  -1.132  -0.996  1.00  0.00           C  
HETATM   29  C27 UNL     1      -2.155  -0.122  -0.037  1.00  0.00           C  
HETATM   30  O3  UNL     1      -2.618   0.984  -0.740  1.00  0.00           O  
HETATM   31  C28 UNL     1      -3.831   1.486  -0.326  1.00  0.00           C  
HETATM   32  O4  UNL     1      -3.705   2.766   0.232  1.00  0.00           O  
HETATM   33  C29 UNL     1      -4.682   2.834   1.252  1.00  0.00           C  
HETATM   34  C30 UNL     1      -4.706   4.163   1.928  1.00  0.00           C  
HETATM   35  O5  UNL     1      -5.701   4.113   2.908  1.00  0.00           O  
HETATM   36  C31 UNL     1      -6.036   2.427   0.703  1.00  0.00           C  
HETATM   37  O6  UNL     1      -6.992   3.358   1.103  1.00  0.00           O  
HETATM   38  C32 UNL     1      -6.032   2.421  -0.811  1.00  0.00           C  
HETATM   39  O7  UNL     1      -7.220   1.826  -1.231  1.00  0.00           O  
HETATM   40  C33 UNL     1      -4.889   1.582  -1.381  1.00  0.00           C  
HETATM   41  O8  UNL     1      -4.416   2.179  -2.554  1.00  0.00           O  
HETATM   42  C34 UNL     1      -0.953   0.506   0.732  1.00  0.00           C  
HETATM   43  C35 UNL     1      -0.203  -0.565   1.504  1.00  0.00           C  
HETATM   44  C36 UNL     1      -1.089  -1.076   2.568  1.00  0.00           C  
HETATM   45  H1  UNL     1       7.520   0.614  -3.240  1.00  0.00           H  
HETATM   46  H2  UNL     1       6.007   0.872  -2.269  1.00  0.00           H  
HETATM   47  H3  UNL     1       7.542   1.811  -1.948  1.00  0.00           H  
HETATM   48  H4  UNL     1       7.719  -2.259  -1.577  1.00  0.00           H  
HETATM   49  H5  UNL     1       8.636  -1.262  -2.827  1.00  0.00           H  
HETATM   50  H6  UNL     1       9.306  -1.426  -1.173  1.00  0.00           H  
HETATM   51  H7  UNL     1       7.863  -0.694   0.729  1.00  0.00           H  
HETATM   52  H8  UNL     1       6.483   1.922  -0.227  1.00  0.00           H  
HETATM   53  H9  UNL     1       7.478   1.724   1.216  1.00  0.00           H  
HETATM   54  H10 UNL     1       5.754   0.214   2.287  1.00  0.00           H  
HETATM   55  H11 UNL     1       4.078   1.317  -0.947  1.00  0.00           H  
HETATM   56  H12 UNL     1       3.004   2.397  -0.054  1.00  0.00           H  
HETATM   57  H13 UNL     1       4.695   2.883  -0.161  1.00  0.00           H  
HETATM   58  H14 UNL     1       3.681   0.132   2.872  1.00  0.00           H  
HETATM   59  H15 UNL     1       2.674   2.776   1.904  1.00  0.00           H  
HETATM   60  H16 UNL     1       2.567   2.177   3.588  1.00  0.00           H  
HETATM   61  H17 UNL     1       0.589   2.063   1.327  1.00  0.00           H  
HETATM   62  H18 UNL     1       0.381   1.839   3.156  1.00  0.00           H  
HETATM   63  H19 UNL     1       2.012   0.279   4.028  1.00  0.00           H  
HETATM   64  H20 UNL     1       1.761  -1.409   3.605  1.00  0.00           H  
HETATM   65  H21 UNL     1       0.418  -0.430   4.213  1.00  0.00           H  
HETATM   66  H22 UNL     1       2.144   0.449   0.316  1.00  0.00           H  
HETATM   67  H23 UNL     1       3.164  -1.627   0.160  1.00  0.00           H  
HETATM   68  H24 UNL     1       4.313  -2.373   1.794  1.00  0.00           H  
HETATM   69  H25 UNL     1       1.059  -2.903   1.883  1.00  0.00           H  
HETATM   70  H26 UNL     1       1.588  -3.227   0.239  1.00  0.00           H  
HETATM   71  H27 UNL     1       0.768  -0.865  -0.326  1.00  0.00           H  
HETATM   72  H28 UNL     1      -1.443  -4.282   0.000  1.00  0.00           H  
HETATM   73  H29 UNL     1      -2.600  -3.074   0.583  1.00  0.00           H  
HETATM   74  H30 UNL     1      -0.976  -3.372   1.408  1.00  0.00           H  
HETATM   75  H31 UNL     1       0.226  -3.996  -1.054  1.00  0.00           H  
HETATM   76  H32 UNL     1       1.015  -2.500  -1.574  1.00  0.00           H  
HETATM   77  H33 UNL     1      -0.433  -4.015  -3.202  1.00  0.00           H  
HETATM   78  H34 UNL     1      -0.231  -2.276  -3.435  1.00  0.00           H  
HETATM   79  H35 UNL     1      -2.411  -2.802  -3.818  1.00  0.00           H  
HETATM   80  H36 UNL     1      -2.303  -4.818  -2.374  1.00  0.00           H  
HETATM   81  H37 UNL     1      -4.727  -1.685  -2.245  1.00  0.00           H  
HETATM   82  H38 UNL     1      -4.243  -1.373  -0.574  1.00  0.00           H  
HETATM   83  H39 UNL     1      -4.123  -3.024  -1.262  1.00  0.00           H  
HETATM   84  H40 UNL     1      -3.842  -0.390  -3.316  1.00  0.00           H  
HETATM   85  H41 UNL     1      -2.358  -0.931  -4.071  1.00  0.00           H  
HETATM   86  H42 UNL     1      -2.185   0.357  -2.897  1.00  0.00           H  
HETATM   87  H43 UNL     1      -0.845  -0.557  -1.607  1.00  0.00           H  
HETATM   88  H44 UNL     1      -2.886  -0.462   0.697  1.00  0.00           H  
HETATM   89  H45 UNL     1      -4.195   0.825   0.484  1.00  0.00           H  
HETATM   90  H46 UNL     1      -4.394   2.064   1.995  1.00  0.00           H  
HETATM   91  H47 UNL     1      -4.922   4.992   1.239  1.00  0.00           H  
HETATM   92  H48 UNL     1      -3.721   4.307   2.425  1.00  0.00           H  
HETATM   93  H49 UNL     1      -5.402   3.677   3.739  1.00  0.00           H  
HETATM   94  H50 UNL     1      -6.368   1.437   1.049  1.00  0.00           H  
HETATM   95  H51 UNL     1      -7.818   3.291   0.556  1.00  0.00           H  
HETATM   96  H52 UNL     1      -5.974   3.459  -1.183  1.00  0.00           H  
HETATM   97  H53 UNL     1      -7.577   2.217  -2.059  1.00  0.00           H  
HETATM   98  H54 UNL     1      -5.250   0.581  -1.671  1.00  0.00           H  
HETATM   99  H55 UNL     1      -3.568   2.639  -2.340  1.00  0.00           H  
HETATM  100  H56 UNL     1      -1.308   1.317   1.364  1.00  0.00           H  
HETATM  101  H57 UNL     1      -0.269   0.822  -0.092  1.00  0.00           H  
HETATM  102  H58 UNL     1      -0.652  -1.851   3.228  1.00  0.00           H  
HETATM  103  H59 UNL     1      -2.081  -1.445   2.266  1.00  0.00           H  
HETATM  104  H60 UNL     1      -1.337  -0.182   3.221  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    4    4
CONECT    3   48   49   50
CONECT    4    5   51
CONECT    5    6   52   53
CONECT    6    7    7   54
CONECT    7    8    9
CONECT    8   55   56   57
CONECT    9   10   14   58
CONECT   10   11   59   60
CONECT   11   12   61   62
CONECT   12   13   14   43
CONECT   13   63   64   65
CONECT   14   15   66
CONECT   15   16   17   67
CONECT   16   68
CONECT   17   18   69   70
CONECT   18   19   43   71
CONECT   19   20   21   28
CONECT   20   72   73   74
CONECT   21   22   75   76
CONECT   22   23   77   78
CONECT   23   24   25   79
CONECT   24   80
CONECT   25   26   27   28
CONECT   26   81   82   83
CONECT   27   84   85   86
CONECT   28   29   87
CONECT   29   30   42   88
CONECT   30   31
CONECT   31   32   40   89
CONECT   32   33
CONECT   33   34   36   90
CONECT   34   35   91   92
CONECT   35   93
CONECT   36   37   38   94
CONECT   37   95
CONECT   38   39   40   96
CONECT   39   97
CONECT   40   41   98
CONECT   41   99
CONECT   42   43  100  101
CONECT   43   44
CONECT   44  102  103  104
END

HMDB0041534
     RDKit          3D
Ginsenoside Rh4
104108  0  0  0  0  0  0  0  0999 V2000
    7.0961    0.8129   -2.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6304   -0.1638   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3502   -1.3575   -1.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4742    0.0155    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7617    1.1935    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933    0.8223    1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394    1.1672    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531    1.9854   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319    0.7263    2.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    1.8904    2.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452    1.5789    2.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984    0.0730    2.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870   -0.4289    3.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -0.1088    1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -1.5398    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463   -2.0270    2.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -2.4179    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816   -1.5085    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -2.2106   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366   -3.2371    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -2.9436   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611   -3.0342   -2.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338   -2.8628   -2.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496   -4.0009   -2.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -1.6204   -2.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591   -1.9426   -1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567   -0.5557   -3.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -1.1317   -0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549   -0.1224   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180    0.9845   -0.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    1.4863   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053    2.7665    0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6825    2.8337    1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7062    4.1628    1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7012    4.1128    2.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0359    2.4273    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9916    3.3584    1.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0324    2.4213   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2200    1.8261   -1.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893    1.5816   -1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157    2.1792   -2.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534    0.5063    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026   -0.5652    1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -1.0763    2.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5199    0.6137   -3.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066    0.8718   -2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5421    1.8113   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7192   -2.2587   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6362   -1.2616   -2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3055   -1.4260   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633   -0.6941    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831    1.9225   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4780    1.7238    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7537    0.2138    2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777    1.3170   -0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045    2.3972   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    2.8832   -0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812    0.1324    2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    2.7761    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669    2.1772    3.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    2.0634    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    1.8385    3.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122    0.2795    4.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -1.4089    3.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179   -0.4302    4.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    0.4486    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640   -1.6271    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130   -2.3726    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -2.9026    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884   -3.2272    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -0.8647   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -4.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -3.0737    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759   -3.3723    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -3.9958   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155   -2.5001   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -4.0152   -3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313   -2.2763   -3.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113   -2.8022   -3.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -4.8176   -2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7274   -1.6851   -2.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431   -1.3728   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230   -3.0240   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -0.3904   -3.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579   -0.9315   -4.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    0.3573   -2.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453   -0.5570   -1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860   -0.4619    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945    0.8251    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3937    2.0636    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9222    4.9917    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207    4.3072    2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022    3.6768    3.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3685    1.4365    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8179    3.2908    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9739    3.4586   -1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5771    2.2171   -2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2504    0.5813   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677    2.6386   -2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    1.3168    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694    0.8221   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523   -1.8511    3.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -1.4450    2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371   -0.1824    3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 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
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 29 42  1  0
 42 43  1  0
 43 44  1  0
 14  9  1  0
 43 18  1  0
 43 12  1  0
 28 19  1  0
 40 31  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  8 55  1  0
  8 56  1  0
  8 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
 14 66  1  0
 15 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  0
 20 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 23 79  1  0
 24 80  1  0
 26 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  0
 29 88  1  0
 31 89  1  0
 33 90  1  0
 34 91  1  0
 34 92  1  0
 35 93  1  0
 36 94  1  0
 37 95  1  0
 38 96  1  0
 39 97  1  0
 40 98  1  0
 41 99  1  0
 42100  1  0
 42101  1  0
 44102  1  0
 44103  1  0
 44104  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Ginsenoside RH4	HMDB

Chemical Formula

C₃₆H₆₀O₈

Average Molecular Weight

620.8568

Monoisotopic Molecular Weight

620.428818896

IUPAC Name

2-({5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-[(2E)-6-methylhepta-2,5-dien-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-({5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-[(2E)-6-methylhepta-2,5-dien-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

174721-08-5

SMILES

CC(C)=CC\C=C(/C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H60O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(39)33(4,5)31(34)23(17-36(25,35)8)43-32-30(42)29(41)28(40)24(18-37)44-32/h10-11,21-32,37-42H,9,12-18H2,1-8H3/b20-11+

InChI Key

OZTXYFOXQFKYRP-RGVLZGJSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
3-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
Steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0041534)
Cell membrane (HMDB: HMDB0041534)

Cellular substructure

Extracellular (HMDB: HMDB0041534)
Membrane (HMDB: HMDB0041534)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041534)

Source

Endogenous

Endogenous (HMDB: HMDB0041534)

Plant

Plant (HMDB: HMDB0041534)

Animal

Animal (HMDB: HMDB0041534)

Exogenous

Food

Food (HMDB: HMDB0041534)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041534)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041534)

Cellular process

Cell signaling (HMDB: HMDB0041534)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041534)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041534)

Nutrient

Nutrient (HMDB: HMDB0041534)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041534)

Emulsifier (HMDB: HMDB0041534)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	160 - 161 °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	0.026 g/L	ALOGPS
logP	3.49	ALOGPS
logP	3.36	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	170.41 m³·mol⁻¹	ChemAxon
Polarizability	71.78 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	242.275	31661259
DarkChem	[M-H]-	233.577	31661259
DeepCCS	[M-2H]-	277.502	30932474
DeepCCS	[M+Na]+	252.626	30932474
AllCCS	[M+H]+	245.6	32859911
AllCCS	[M+H-H2O]+	244.8	32859911
AllCCS	[M+NH4]+	246.4	32859911
AllCCS	[M+Na]+	246.6	32859911
AllCCS	[M-H]-	228.4	32859911
AllCCS	[M+Na-2H]-	232.8	32859911
AllCCS	[M+HCOO]-	237.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ginsenoside Rh4	CC(C)=CC\C=C(/C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O	3237.6	Standard polar	33892256
Ginsenoside Rh4	CC(C)=CC\C=C(/C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O	4193.0	Standard non polar	33892256
Ginsenoside Rh4	CC(C)=CC\C=C(/C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O	4843.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ginsenoside Rh4,1TMS,isomer #1	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O)CC12C	4784.6	Semi standard non polar	33892256
Ginsenoside Rh4,1TMS,isomer #2	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O)CC12C	4866.1	Semi standard non polar	33892256
Ginsenoside Rh4,1TMS,isomer #3	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)CC12C	4871.4	Semi standard non polar	33892256
Ginsenoside Rh4,1TMS,isomer #4	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)CC12C	4869.9	Semi standard non polar	33892256
Ginsenoside Rh4,1TMS,isomer #5	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)CC12C	4861.7	Semi standard non polar	33892256
Ginsenoside Rh4,1TMS,isomer #6	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)CC12C	4854.3	Semi standard non polar	33892256
Ginsenoside Rh4,2TMS,isomer #1	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O)CC12C	4663.7	Semi standard non polar	33892256
Ginsenoside Rh4,2TMS,isomer #10	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)CC12C	4793.1	Semi standard non polar	33892256
Ginsenoside Rh4,2TMS,isomer #11	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)CC12C	4777.1	Semi standard non polar	33892256
Ginsenoside Rh4,2TMS,isomer #12	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)CC12C	4780.6	Semi standard non polar	33892256
Ginsenoside Rh4,2TMS,isomer #13	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CC12C	4777.2	Semi standard non polar	33892256
Ginsenoside Rh4,2TMS,isomer #14	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CC12C	4768.4	Semi standard non polar	33892256
Ginsenoside Rh4,2TMS,isomer #15	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CC12C	4776.3	Semi standard non polar	33892256
Ginsenoside Rh4,2TMS,isomer #2	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)CC12C	4686.4	Semi standard non polar	33892256
Ginsenoside Rh4,2TMS,isomer #3	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)CC12C	4676.0	Semi standard non polar	33892256
Ginsenoside Rh4,2TMS,isomer #4	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)CC12C	4644.8	Semi standard non polar	33892256
Ginsenoside Rh4,2TMS,isomer #5	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)CC12C	4650.9	Semi standard non polar	33892256
Ginsenoside Rh4,2TMS,isomer #6	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)CC12C	4778.5	Semi standard non polar	33892256
Ginsenoside Rh4,2TMS,isomer #7	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)CC12C	4770.9	Semi standard non polar	33892256
Ginsenoside Rh4,2TMS,isomer #8	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)CC12C	4742.4	Semi standard non polar	33892256
Ginsenoside Rh4,2TMS,isomer #9	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)CC12C	4744.0	Semi standard non polar	33892256
Ginsenoside Rh4,3TMS,isomer #1	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)CC12C	4533.9	Semi standard non polar	33892256
Ginsenoside Rh4,3TMS,isomer #10	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CC12C	4524.4	Semi standard non polar	33892256
Ginsenoside Rh4,3TMS,isomer #11	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)CC12C	4660.7	Semi standard non polar	33892256
Ginsenoside Rh4,3TMS,isomer #12	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)CC12C	4632.1	Semi standard non polar	33892256
Ginsenoside Rh4,3TMS,isomer #13	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)CC12C	4639.2	Semi standard non polar	33892256
Ginsenoside Rh4,3TMS,isomer #14	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CC12C	4633.6	Semi standard non polar	33892256
Ginsenoside Rh4,3TMS,isomer #15	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CC12C	4618.7	Semi standard non polar	33892256
Ginsenoside Rh4,3TMS,isomer #16	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CC12C	4625.3	Semi standard non polar	33892256
Ginsenoside Rh4,3TMS,isomer #17	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CC12C	4697.0	Semi standard non polar	33892256
Ginsenoside Rh4,3TMS,isomer #18	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CC12C	4667.8	Semi standard non polar	33892256
Ginsenoside Rh4,3TMS,isomer #19	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CC12C	4678.1	Semi standard non polar	33892256
Ginsenoside Rh4,3TMS,isomer #2	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)CC12C	4525.2	Semi standard non polar	33892256
Ginsenoside Rh4,3TMS,isomer #20	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CC12C	4684.7	Semi standard non polar	33892256
Ginsenoside Rh4,3TMS,isomer #3	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)CC12C	4497.5	Semi standard non polar	33892256
Ginsenoside Rh4,3TMS,isomer #4	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)CC12C	4496.5	Semi standard non polar	33892256
Ginsenoside Rh4,3TMS,isomer #5	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)CC12C	4557.1	Semi standard non polar	33892256
Ginsenoside Rh4,3TMS,isomer #6	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)CC12C	4529.9	Semi standard non polar	33892256
Ginsenoside Rh4,3TMS,isomer #7	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)CC12C	4543.2	Semi standard non polar	33892256
Ginsenoside Rh4,3TMS,isomer #8	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CC12C	4532.5	Semi standard non polar	33892256
Ginsenoside Rh4,3TMS,isomer #9	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CC12C	4524.7	Semi standard non polar	33892256
Ginsenoside Rh4,1TBDMS,isomer #1	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O[Si](C)(C)C(C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O)CC12C	5008.7	Semi standard non polar	33892256
Ginsenoside Rh4,1TBDMS,isomer #2	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O)CC12C	5084.9	Semi standard non polar	33892256
Ginsenoside Rh4,1TBDMS,isomer #3	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)CC12C	5069.9	Semi standard non polar	33892256
Ginsenoside Rh4,1TBDMS,isomer #4	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CC12C	5101.6	Semi standard non polar	33892256
Ginsenoside Rh4,1TBDMS,isomer #5	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CC12C	5088.2	Semi standard non polar	33892256
Ginsenoside Rh4,1TBDMS,isomer #6	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)CC12C	5088.3	Semi standard non polar	33892256
Ginsenoside Rh4,2TBDMS,isomer #1	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O[Si](C)(C)C(C)(C)C)CC1C3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O)CC12C	5088.2	Semi standard non polar	33892256
Ginsenoside Rh4,2TBDMS,isomer #10	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CC12C	5220.9	Semi standard non polar	33892256
Ginsenoside Rh4,2TBDMS,isomer #11	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CC12C	5204.6	Semi standard non polar	33892256
Ginsenoside Rh4,2TBDMS,isomer #12	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)CC12C	5212.6	Semi standard non polar	33892256
Ginsenoside Rh4,2TBDMS,isomer #13	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)CC12C	5236.6	Semi standard non polar	33892256
Ginsenoside Rh4,2TBDMS,isomer #14	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)CC12C	5229.7	Semi standard non polar	33892256
Ginsenoside Rh4,2TBDMS,isomer #15	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)CC12C	5236.7	Semi standard non polar	33892256
Ginsenoside Rh4,2TBDMS,isomer #2	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O[Si](C)(C)C(C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)CC12C	5090.5	Semi standard non polar	33892256
Ginsenoside Rh4,2TBDMS,isomer #3	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O[Si](C)(C)C(C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CC12C	5116.4	Semi standard non polar	33892256
Ginsenoside Rh4,2TBDMS,isomer #4	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O[Si](C)(C)C(C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CC12C	5086.4	Semi standard non polar	33892256
Ginsenoside Rh4,2TBDMS,isomer #5	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O[Si](C)(C)C(C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)CC12C	5100.2	Semi standard non polar	33892256
Ginsenoside Rh4,2TBDMS,isomer #6	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C3C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)CC12C	5191.4	Semi standard non polar	33892256
Ginsenoside Rh4,2TBDMS,isomer #7	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CC12C	5211.5	Semi standard non polar	33892256
Ginsenoside Rh4,2TBDMS,isomer #8	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CC12C	5187.6	Semi standard non polar	33892256
Ginsenoside Rh4,2TBDMS,isomer #9	CC(C)=CC/C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)CC12C	5196.1	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 - Ginsenoside Rh4 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfu-5711479000-44320a8c3e972fa6bed4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh4 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh4 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh4 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh4 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh4 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh4 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh4 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh4 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh4 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh4 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh4 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh4 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh4 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh4 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh4 GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh4 GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh4 GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh4 GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh4 GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh4 GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh4 GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh4 GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh4 GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh4 GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	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 - Ginsenoside Rh4 10V, Positive-QTOF	splash10-0zmu-0000935000-c379b5f9489e4f99b560	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rh4 20V, Positive-QTOF	splash10-0006-1100910000-2ce8d2b673cf6225ca40	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rh4 40V, Positive-QTOF	splash10-056u-2201900000-51556f09f7e4cce852f2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rh4 10V, Negative-QTOF	splash10-014r-0100719000-1f8a085e887b6177d9d3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rh4 20V, Negative-QTOF	splash10-052r-0100901000-06af4328e2149137de65	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rh4 40V, Negative-QTOF	splash10-0a4l-3000900000-3b503aca8866cf7da6be	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rh4 10V, Positive-QTOF	splash10-00di-2000269000-96fbd41520051d11d101	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rh4 20V, Positive-QTOF	splash10-05ur-9102232000-3e1cf404df2af77a0899	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rh4 40V, Positive-QTOF	splash10-00l5-9301120000-b6f644e31518112f1fb9	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rh4 10V, Negative-QTOF	splash10-014i-0000009000-d628efe7509f419e7878	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rh4 20V, Negative-QTOF	splash10-014i-3000259000-0d1db83a3d3660c461eb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rh4 40V, Negative-QTOF	splash10-0a4l-9000051000-acb8eac03c3636812351	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

FDB021514

KNApSAcK ID

C00033878

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753162

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 Ginsenoside Rh4 (HMDB0041534)

MOL for HMDB0041534 (Ginsenoside Rh4)

3D MOL for HMDB0041534 (Ginsenoside Rh4)

3D SDF for HMDB0041534 (Ginsenoside Rh4)

3D-SDF for HMDB0041534 (Ginsenoside Rh4)

PDB for HMDB0041534 (Ginsenoside Rh4)

3D PDB for HMDB0041534 (Ginsenoside Rh4)

SMILES for HMDB0041534 (Ginsenoside Rh4)

INCHI for HMDB0041534 (Ginsenoside Rh4)

Structure for HMDB0041534 (Ginsenoside Rh4)

3D Structure for HMDB0041534 (Ginsenoside Rh4)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra