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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:54:01 UTC

Update Date

2022-03-07 02:56:12 UTC

HMDB ID

HMDB0039436

Secondary Accession Numbers

HMDB39436

Metabolite Identification

Common Name

Ginsenoside Rh6

Description

Ginsenoside Rh6 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Ginsenoside Rh6.

Structure

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

  Mrv0541 02241209042D          

 47 51  0  0  0  0            999 V2000
   -3.9617   -2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617   -2.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491   -3.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363   -2.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363   -2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491   -1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -3.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096   -2.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096   -2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096   -0.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804   -1.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -1.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804   -0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363   -4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785   -3.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363   -1.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096   -1.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426    0.3777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363    0.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804    1.0449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -4.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959    0.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    0.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631    0.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462   -0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631   -0.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6785   -0.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323    1.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510    2.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364    3.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    3.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448    2.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303    1.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429    2.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249    2.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    4.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    3.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490    2.1304    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 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  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 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  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 28  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 20  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 29  1  0  0  0  0
 26 37  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
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  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 47  1  0  0  0  0
 39 40  1  0  0  0  0
 39 46  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0039436
     RDKit          3D
Ginsenoside Rh6
109113  0  0  0  0  0  0  0  0999 V2000
   -5.7592    4.5774    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973    4.1617    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621    3.9940    2.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038    2.9144   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611    1.7194    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749    0.5453   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045   -0.2456   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335   -0.6951    1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -1.3081   -1.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771   -2.1744   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -3.4376   -0.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9089   -4.4979   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176   -4.7861    0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534   -3.7478    1.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118   -4.5037   -1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1975   -4.2160   -1.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915   -3.4523   -2.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0604   -3.4953   -3.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756   -2.1295   -2.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9199   -2.0888   -1.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380    0.5829   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    1.8362    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    1.7680    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313    1.1130   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390    2.0474   -1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -0.0789   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288   -1.1937    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889   -2.4217   -0.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -1.4916    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -0.2843    0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376   -0.5846    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -0.7503    2.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5665   -1.8704    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8997   -1.7041   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8918   -0.9251    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190   -1.6645    1.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3611    0.4294    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6638    0.8067    2.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1111    1.4434   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9267    0.5287    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712    1.8291    0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1315    2.9187    0.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1493    2.0370   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904    0.7609   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514    0.3132   -1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132    5.1950    0.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421    5.4347   -1.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3700    3.9281    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9918    4.3820   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141    5.6386    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7418    3.2055    2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4057    4.9448    2.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235    3.8468    2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795    3.0072   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9868    1.6220    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7301    0.8529   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965   -0.0705   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -0.6664    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -1.7467    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9324   -0.0796    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066   -1.9544    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -5.4055   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479   -5.0159    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0971   -5.7313    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2113   -4.0197    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392   -5.4483   -2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7552   -5.0192   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921   -3.5962   -2.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9683   -2.6292   -4.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959   -1.2869   -2.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0596   -1.9815   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934    0.9444   -1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    2.7842   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569    1.9746    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995    1.1933    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546    2.8186    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109    2.2495   -2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    1.6714   -2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    3.0780   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -0.4500   -1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397   -1.0600    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077   -2.3890   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241   -2.3602    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867   -1.8083   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    0.1040    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032   -1.1345    2.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8149   -1.5503    2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432    0.2007    2.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331   -2.6670    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878   -2.3480   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312   -1.2224   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3136   -2.7293   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207   -0.8584   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518   -2.2687    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6304   -0.0117    2.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    1.6983    2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7364    1.1675    2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.9994   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    1.6695   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3932    2.3420    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    0.4826   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    1.8691    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151    3.6923    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    2.4106   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549    2.8698    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8489    0.2348   -2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612   -0.6378   -1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001    1.0687   -2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5460    5.9863   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  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
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
  2 46  1  0
 46 47  1  0
 19 10  1  0
 26 21  1  0
 44 30  1  0
 44 24  1  0
 40 31  1  0
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 47109  1  0
M  END

  Mrv0541 02241209042D          

 47 51  0  0  0  0            999 V2000
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   -2.8363   -4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3490    2.1304    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 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  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 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
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 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
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 26 37  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
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 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039436

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O11/c1-31(2,47-44)12-9-13-36(8,46-30-28(43)27(42)26(41)22(18-37)45-30)19-10-15-34(6)25(19)20(38)16-23-33(5)14-11-24(40)32(3,4)29(33)21(39)17-35(23,34)7/h9,12,19-30,37-44H,10-11,13-18H2,1-8H3/b12-9+

> <INCHI_KEY>
JFTBERIHMIFXML-FMIVXFBMSA-N

> <FORMULA>
C36H62O11

> <MOLECULAR_WEIGHT>
670.8709

> <EXACT_MASS>
670.429212826

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
75.19740185271456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(4E)-6-hydroperoxy-6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-4-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
1.6301233393333314

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.310310646835642

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.582405810695553

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8389145609404967

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
174.54060000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(4E)-6-hydroperoxy-6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-4-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039436
     RDKit          3D
Ginsenoside Rh6
109113  0  0  0  0  0  0  0  0999 V2000
   -5.7592    4.5774    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973    4.1617    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621    3.9940    2.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038    2.9144   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611    1.7194    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749    0.5453   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045   -0.2456   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335   -0.6951    1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -1.3081   -1.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771   -2.1744   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -3.4376   -0.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9089   -4.4979   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176   -4.7861    0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534   -3.7478    1.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118   -4.5037   -1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1975   -4.2160   -1.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915   -3.4523   -2.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0604   -3.4953   -3.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756   -2.1295   -2.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9199   -2.0888   -1.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380    0.5829   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    1.8362    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    1.7680    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313    1.1130   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390    2.0474   -1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -0.0789   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288   -1.1937    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889   -2.4217   -0.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0376   -0.5846    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -0.7503    2.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5665   -1.8704    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8997   -1.7041   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8918   -0.9251    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190   -1.6645    1.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3611    0.4294    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6638    0.8067    2.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1111    1.4434   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9267    0.5287    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712    1.8291    0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1315    2.9187    0.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1493    2.0370   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904    0.7609   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514    0.3132   -1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132    5.1950    0.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421    5.4347   -1.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3700    3.9281    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6965   -0.0705   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -0.6664    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -1.7467    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3066   -1.9544    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -5.4055   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479   -5.0159    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0971   -5.7313    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2113   -4.0197    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392   -5.4483   -2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7552   -5.0192   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921   -3.5962   -2.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9683   -2.6292   -4.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959   -1.2869   -2.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0596   -1.9815   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934    0.9444   -1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    2.7842   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569    1.9746    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995    1.1933    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546    2.8186    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109    2.2495   -2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    1.6714   -2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    3.0780   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -0.4500   -1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397   -1.0600    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077   -2.3890   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241   -2.3602    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867   -1.8083   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    0.1040    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032   -1.1345    2.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8149   -1.5503    2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3136   -2.7293   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207   -0.8584   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518   -2.2687    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6304   -0.0117    2.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3932    2.3420    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6890    2.4106   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8489    0.2348   -2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612   -0.6378   -1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001    1.0687   -2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5460    5.9863   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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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      -7.395  -3.892   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.395  -5.433   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.065  -6.203   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.734  -5.433   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.734  -3.892   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.065  -3.127   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.401  -6.203   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.071  -5.433   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.071  -3.892   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.401  -3.127   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.746  -3.127   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.746  -1.594   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.071  -0.836   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.401  -1.594   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.710  -3.597   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.596  -2.356   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.710  -1.131   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.835  -7.542   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.294  -7.542   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.710   0.410   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.733  -6.203   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.734  -2.356   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.071  -2.356   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.133   0.705   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.628   1.180   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.710   1.950   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -3.401  -7.744   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.746  -4.668   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.046   1.180   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.384   0.410   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.722   1.180   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.060   0.410   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.398   1.180   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.060  -1.131   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.398  -0.361   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.733  -1.131   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.060   3.286   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.029   4.375   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.628   5.862   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.862   6.257   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.950   5.163   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.550   3.671   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.440   5.559   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.526   4.467   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.265   7.744   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.714   6.953   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.518   3.977   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4   18   19                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   22                                             
CONECT    6    1    5                                                       
CONECT    7    4    8   27                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   23                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   28                                             
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   20                                                  
CONECT   18    3                                                            
CONECT   19    3                                                            
CONECT   20   17   25   26   29                                             
CONECT   21    2                                                            
CONECT   22    5                                                            
CONECT   23    9                                                            
CONECT   24   13                                                            
CONECT   25   20                                                            
CONECT   26   20   37                                                       
CONECT   27    7                                                            
CONECT   28   11                                                            
CONECT   29   20   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36                                                       
CONECT   36   35                                                            
CONECT   37   26   38   42                                                  
CONECT   38   37   39   47                                                  
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43                                                  
CONECT   42   37   41                                                       
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   40                                                            
CONECT   46   39                                                            
CONECT   47   38                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

COMPND    HMDB0039436
HETATM    1  C1  UNL     1      -5.759   4.577   0.574  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.297   4.162   0.749  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.062   3.994   2.219  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.104   2.914  -0.020  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.961   1.719   0.509  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.775   0.545  -0.333  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.504  -0.246  -0.127  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.533  -0.695   1.318  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.618  -1.308  -1.006  1.00  0.00           O  
HETATM   10  C9  UNL     1      -3.677  -2.174  -0.778  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.053  -3.438  -0.665  1.00  0.00           O  
HETATM   12  C10 UNL     1      -3.909  -4.498  -0.630  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.518  -4.786   0.717  1.00  0.00           C  
HETATM   14  O3  UNL     1      -5.253  -3.748   1.223  1.00  0.00           O  
HETATM   15  C12 UNL     1      -4.912  -4.504  -1.762  1.00  0.00           C  
HETATM   16  O4  UNL     1      -6.198  -4.216  -1.367  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.391  -3.452  -2.754  1.00  0.00           C  
HETATM   18  O5  UNL     1      -5.060  -3.495  -3.947  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.576  -2.129  -2.024  1.00  0.00           C  
HETATM   20  O6  UNL     1      -5.920  -2.089  -1.665  1.00  0.00           O  
HETATM   21  C15 UNL     1      -1.338   0.583  -0.490  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.120   1.836   0.275  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.380   1.768   0.661  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.931   1.113  -0.540  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.739   2.047  -1.728  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.008  -0.079  -0.666  1.00  0.00           C  
HETATM   27  C21 UNL     1       0.329  -1.194   0.235  1.00  0.00           C  
HETATM   28  O7  UNL     1      -0.189  -2.422  -0.249  1.00  0.00           O  
HETATM   29  C22 UNL     1       1.837  -1.492   0.117  1.00  0.00           C  
HETATM   30  C23 UNL     1       2.619  -0.284   0.533  1.00  0.00           C  
HETATM   31  C24 UNL     1       4.038  -0.585   0.878  1.00  0.00           C  
HETATM   32  C25 UNL     1       4.115  -0.750   2.406  1.00  0.00           C  
HETATM   33  C26 UNL     1       4.567  -1.870   0.300  1.00  0.00           C  
HETATM   34  C27 UNL     1       5.900  -1.704  -0.386  1.00  0.00           C  
HETATM   35  C28 UNL     1       6.892  -0.925   0.448  1.00  0.00           C  
HETATM   36  O8  UNL     1       7.319  -1.664   1.572  1.00  0.00           O  
HETATM   37  C29 UNL     1       6.361   0.429   0.832  1.00  0.00           C  
HETATM   38  C30 UNL     1       6.664   0.807   2.241  1.00  0.00           C  
HETATM   39  C31 UNL     1       7.111   1.443  -0.055  1.00  0.00           C  
HETATM   40  C32 UNL     1       4.927   0.529   0.429  1.00  0.00           C  
HETATM   41  C33 UNL     1       4.271   1.829   0.781  1.00  0.00           C  
HETATM   42  O9  UNL     1       5.131   2.919   0.642  1.00  0.00           O  
HETATM   43  C34 UNL     1       3.149   2.037  -0.246  1.00  0.00           C  
HETATM   44  C35 UNL     1       2.390   0.761  -0.511  1.00  0.00           C  
HETATM   45  C36 UNL     1       2.751   0.313  -1.912  1.00  0.00           C  
HETATM   46  O10 UNL     1      -3.513   5.195   0.257  1.00  0.00           O  
HETATM   47  O11 UNL     1      -3.742   5.435  -1.007  1.00  0.00           O  
HETATM   48  H1  UNL     1      -6.370   3.928   1.245  1.00  0.00           H  
HETATM   49  H2  UNL     1      -5.992   4.382  -0.499  1.00  0.00           H  
HETATM   50  H3  UNL     1      -5.914   5.639   0.809  1.00  0.00           H  
HETATM   51  H4  UNL     1      -4.742   3.205   2.627  1.00  0.00           H  
HETATM   52  H5  UNL     1      -4.406   4.945   2.711  1.00  0.00           H  
HETATM   53  H6  UNL     1      -3.024   3.847   2.508  1.00  0.00           H  
HETATM   54  H7  UNL     1      -4.079   3.007  -1.107  1.00  0.00           H  
HETATM   55  H8  UNL     1      -3.987   1.622   1.585  1.00  0.00           H  
HETATM   56  H9  UNL     1      -3.730   0.853  -1.431  1.00  0.00           H  
HETATM   57  H10 UNL     1      -4.697  -0.070  -0.288  1.00  0.00           H  
HETATM   58  H11 UNL     1      -3.581  -0.666   1.744  1.00  0.00           H  
HETATM   59  H12 UNL     1      -2.214  -1.747   1.465  1.00  0.00           H  
HETATM   60  H13 UNL     1      -1.932  -0.080   1.988  1.00  0.00           H  
HETATM   61  H14 UNL     1      -4.307  -1.954   0.075  1.00  0.00           H  
HETATM   62  H15 UNL     1      -3.257  -5.405  -0.842  1.00  0.00           H  
HETATM   63  H16 UNL     1      -3.648  -5.016   1.400  1.00  0.00           H  
HETATM   64  H17 UNL     1      -5.097  -5.731   0.680  1.00  0.00           H  
HETATM   65  H18 UNL     1      -6.211  -4.020   1.231  1.00  0.00           H  
HETATM   66  H19 UNL     1      -4.939  -5.448  -2.328  1.00  0.00           H  
HETATM   67  H20 UNL     1      -6.755  -5.019  -1.334  1.00  0.00           H  
HETATM   68  H21 UNL     1      -3.292  -3.596  -2.850  1.00  0.00           H  
HETATM   69  H22 UNL     1      -4.968  -2.629  -4.411  1.00  0.00           H  
HETATM   70  H23 UNL     1      -4.296  -1.287  -2.687  1.00  0.00           H  
HETATM   71  H24 UNL     1      -6.060  -1.981  -0.708  1.00  0.00           H  
HETATM   72  H25 UNL     1      -1.593   0.944  -1.549  1.00  0.00           H  
HETATM   73  H26 UNL     1      -1.274   2.784  -0.325  1.00  0.00           H  
HETATM   74  H27 UNL     1      -1.657   1.975   1.204  1.00  0.00           H  
HETATM   75  H28 UNL     1       0.399   1.193   1.591  1.00  0.00           H  
HETATM   76  H29 UNL     1       0.655   2.819   0.825  1.00  0.00           H  
HETATM   77  H30 UNL     1       1.711   2.250  -2.266  1.00  0.00           H  
HETATM   78  H31 UNL     1       0.053   1.671  -2.482  1.00  0.00           H  
HETATM   79  H32 UNL     1       0.429   3.078  -1.390  1.00  0.00           H  
HETATM   80  H33 UNL     1       0.135  -0.450  -1.720  1.00  0.00           H  
HETATM   81  H34 UNL     1       0.140  -1.060   1.294  1.00  0.00           H  
HETATM   82  H35 UNL     1      -0.008  -2.389  -1.231  1.00  0.00           H  
HETATM   83  H36 UNL     1       2.024  -2.360   0.782  1.00  0.00           H  
HETATM   84  H37 UNL     1       1.987  -1.808  -0.916  1.00  0.00           H  
HETATM   85  H38 UNL     1       2.092   0.104   1.457  1.00  0.00           H  
HETATM   86  H39 UNL     1       3.103  -1.134   2.740  1.00  0.00           H  
HETATM   87  H40 UNL     1       4.815  -1.550   2.691  1.00  0.00           H  
HETATM   88  H41 UNL     1       4.243   0.201   2.919  1.00  0.00           H  
HETATM   89  H42 UNL     1       4.733  -2.667   1.085  1.00  0.00           H  
HETATM   90  H43 UNL     1       3.888  -2.348  -0.430  1.00  0.00           H  
HETATM   91  H44 UNL     1       5.831  -1.222  -1.373  1.00  0.00           H  
HETATM   92  H45 UNL     1       6.314  -2.729  -0.527  1.00  0.00           H  
HETATM   93  H46 UNL     1       7.821  -0.858  -0.194  1.00  0.00           H  
HETATM   94  H47 UNL     1       8.052  -2.269   1.361  1.00  0.00           H  
HETATM   95  H48 UNL     1       6.630  -0.012   2.968  1.00  0.00           H  
HETATM   96  H49 UNL     1       6.070   1.698   2.520  1.00  0.00           H  
HETATM   97  H50 UNL     1       7.736   1.168   2.262  1.00  0.00           H  
HETATM   98  H51 UNL     1       8.080   0.999  -0.410  1.00  0.00           H  
HETATM   99  H52 UNL     1       6.537   1.669  -0.972  1.00  0.00           H  
HETATM  100  H53 UNL     1       7.393   2.342   0.519  1.00  0.00           H  
HETATM  101  H54 UNL     1       4.939   0.483  -0.702  1.00  0.00           H  
HETATM  102  H55 UNL     1       3.867   1.869   1.803  1.00  0.00           H  
HETATM  103  H56 UNL     1       4.715   3.692   1.070  1.00  0.00           H  
HETATM  104  H57 UNL     1       3.689   2.411  -1.166  1.00  0.00           H  
HETATM  105  H58 UNL     1       2.555   2.870   0.111  1.00  0.00           H  
HETATM  106  H59 UNL     1       1.849   0.235  -2.586  1.00  0.00           H  
HETATM  107  H60 UNL     1       3.261  -0.638  -1.985  1.00  0.00           H  
HETATM  108  H61 UNL     1       3.400   1.069  -2.444  1.00  0.00           H  
HETATM  109  H62 UNL     1      -4.546   5.986  -1.160  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3    4   46
CONECT    3   51   52   53
CONECT    4    5    5   54
CONECT    5    6   55
CONECT    6    7   56   57
CONECT    7    8    9   21
CONECT    8   58   59   60
CONECT    9   10
CONECT   10   11   19   61
CONECT   11   12
CONECT   12   13   15   62
CONECT   13   14   63   64
CONECT   14   65
CONECT   15   16   17   66
CONECT   16   67
CONECT   17   18   19   68
CONECT   18   69
CONECT   19   20   70
CONECT   20   71
CONECT   21   22   26   72
CONECT   22   23   73   74
CONECT   23   24   75   76
CONECT   24   25   26   44
CONECT   25   77   78   79
CONECT   26   27   80
CONECT   27   28   29   81
CONECT   28   82
CONECT   29   30   83   84
CONECT   30   31   44   85
CONECT   31   32   33   40
CONECT   32   86   87   88
CONECT   33   34   89   90
CONECT   34   35   91   92
CONECT   35   36   37   93
CONECT   36   94
CONECT   37   38   39   40
CONECT   38   95   96   97
CONECT   39   98   99  100
CONECT   40   41  101
CONECT   41   42   43  102
CONECT   42  103
CONECT   43   44  104  105
CONECT   44   45
CONECT   45  106  107  108
CONECT   46   47
CONECT   47  109
END

HMDB0039436
     RDKit          3D
Ginsenoside Rh6
109113  0  0  0  0  0  0  0  0999 V2000
   -5.7592    4.5774    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973    4.1617    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621    3.9940    2.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038    2.9144   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611    1.7194    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749    0.5453   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045   -0.2456   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335   -0.6951    1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -1.3081   -1.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771   -2.1744   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -3.4376   -0.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9089   -4.4979   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176   -4.7861    0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534   -3.7478    1.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118   -4.5037   -1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1975   -4.2160   -1.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915   -3.4523   -2.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0604   -3.4953   -3.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756   -2.1295   -2.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9199   -2.0888   -1.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380    0.5829   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    1.8362    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    1.7680    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313    1.1130   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390    2.0474   -1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -0.0789   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288   -1.1937    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889   -2.4217   -0.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -1.4916    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -0.2843    0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376   -0.5846    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -0.7503    2.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5665   -1.8704    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8997   -1.7041   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8918   -0.9251    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190   -1.6645    1.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3611    0.4294    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6638    0.8067    2.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1111    1.4434   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9267    0.5287    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712    1.8291    0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1315    2.9187    0.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1493    2.0370   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904    0.7609   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514    0.3132   -1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132    5.1950    0.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421    5.4347   -1.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3700    3.9281    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9918    4.3820   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141    5.6386    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7418    3.2055    2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4057    4.9448    2.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235    3.8468    2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795    3.0072   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9868    1.6220    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7301    0.8529   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965   -0.0705   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -0.6664    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -1.7467    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9324   -0.0796    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066   -1.9544    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -5.4055   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479   -5.0159    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0971   -5.7313    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2113   -4.0197    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392   -5.4483   -2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7552   -5.0192   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921   -3.5962   -2.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9683   -2.6292   -4.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959   -1.2869   -2.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0596   -1.9815   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934    0.9444   -1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    2.7842   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569    1.9746    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995    1.1933    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546    2.8186    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109    2.2495   -2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    1.6714   -2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    3.0780   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -0.4500   -1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397   -1.0600    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077   -2.3890   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241   -2.3602    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867   -1.8083   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    0.1040    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032   -1.1345    2.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8149   -1.5503    2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432    0.2007    2.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331   -2.6670    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878   -2.3480   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312   -1.2224   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3136   -2.7293   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207   -0.8584   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518   -2.2687    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6304   -0.0117    2.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    1.6983    2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7364    1.1675    2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.9994   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    1.6695   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3932    2.3420    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    0.4826   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    1.8691    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151    3.6923    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    2.4106   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549    2.8698    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8489    0.2348   -2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612   -0.6378   -1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001    1.0687   -2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5460    5.9863   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  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
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
  2 46  1  0
 46 47  1  0
 19 10  1  0
 26 21  1  0
 44 30  1  0
 44 24  1  0
 40 31  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  8 58  1  0
  8 59  1  0
  8 60  1  0
 10 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 15 66  1  0
 16 67  1  0
 17 68  1  0
 18 69  1  0
 19 70  1  0
 20 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 25 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 27 81  1  0
 28 82  1  0
 29 83  1  0
 29 84  1  0
 30 85  1  0
 32 86  1  0
 32 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
 34 91  1  0
 34 92  1  0
 35 93  1  0
 36 94  1  0
 38 95  1  0
 38 96  1  0
 38 97  1  0
 39 98  1  0
 39 99  1  0
 39100  1  0
 40101  1  0
 41102  1  0
 42103  1  0
 43104  1  0
 43105  1  0
 45106  1  0
 45107  1  0
 45108  1  0
 47109  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Ginsenoside RH6	HMDB

Chemical Formula

C₃₆H₆₂O₁₁

Average Molecular Weight

670.8709

Monoisotopic Molecular Weight

670.429212826

IUPAC Name

2-{[(4E)-6-hydroperoxy-6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-4-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[(4E)-6-hydroperoxy-6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-4-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

343780-67-6

SMILES

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

InChI Identifier

InChI=1S/C36H62O11/c1-31(2,47-44)12-9-13-36(8,46-30-28(43)27(42)26(41)22(18-37)45-30)19-10-15-34(6)25(19)20(38)16-23-33(5)14-11-24(40)32(3,4)29(33)21(39)17-35(23,34)7/h9,12,19-30,37-44H,10-11,13-18H2,1-8H3/b12-9+

InChI Key

JFTBERIHMIFXML-FMIVXFBMSA-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
6-hydroxysteroid
Hydroxysteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Fatty acyl
Monosaccharide
Cyclic alcohol
Secondary alcohol
Hydroperoxide
Organoheterocyclic compound
Polyol
Peroxol
Oxacycle
Alkyl hydroperoxide
Acetal
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039436)

Source

Endogenous

Endogenous (HMDB: HMDB0039436)

Plant

Plant (HMDB: HMDB0039436)

Animal

Animal (HMDB: HMDB0039436)

Exogenous

Food

Food (HMDB: HMDB0039436)

Tea

Exogenous (HMDB: HMDB0039436)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039436)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039436)

Lipid metabolism pathway (HMDB: HMDB0039436)

Cellular process

Cell signaling (HMDB: HMDB0039436)

Biochemical process

Lipid transport (HMDB: HMDB0039436)

Role

Biological role

Energy source (HMDB: HMDB0039436)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039436)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.079 g/L	ALOGPS
logP	2.13	ALOGPS
logP	1.63	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.58	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	174.54 m³·mol⁻¹	ChemAxon
Polarizability	75.2 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]+	254.45	31661259
DarkChem	[M-H]-	240.44	31661259
DeepCCS	[M-2H]-	279.184	30932474
DeepCCS	[M+Na]+	254.045	30932474
AllCCS	[M+H]+	248.5	32859911
AllCCS	[M+H-H2O]+	247.8	32859911
AllCCS	[M+NH4]+	249.1	32859911
AllCCS	[M+Na]+	249.3	32859911
AllCCS	[M-H]-	235.8	32859911
AllCCS	[M+Na-2H]-	240.6	32859911
AllCCS	[M+HCOO]-	246.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ginsenoside Rh6	CC(C)(OO)\C=C\CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C	3240.8	Standard polar	33892256
Ginsenoside Rh6	CC(C)(OO)\C=C\CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C	4176.0	Standard non polar	33892256
Ginsenoside Rh6	CC(C)(OO)\C=C\CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C	5008.1	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 Rh6 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh6 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh6 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh6 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh6 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh6 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh6 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh6 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh6 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh6 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh6 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh6 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh6 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh6 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh6 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh6 GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh6 GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh6 GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh6 GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh6 GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh6 GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh6 GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh6 GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh6 GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rh6 GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rh6 10V, Negative-QTOF	splash10-0gbi-1100329000-1a0d2479bdeafaf006bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rh6 20V, Negative-QTOF	splash10-052r-1200944000-a87f6272f68a496c0986	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rh6 40V, Negative-QTOF	splash10-0a4u-5000940000-6558def6a3dc00c033ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rh6 10V, Negative-QTOF	splash10-014i-0000009000-c3a55d21fde197b8feb1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rh6 20V, Negative-QTOF	splash10-014i-1000029000-6b82efc7c6c20d95fda9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rh6 40V, Negative-QTOF	splash10-0a4r-8200922000-9672de5ca2c25d871db1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rh6 10V, Positive-QTOF	splash10-0fe3-0000519000-1397bde731b00decc150	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rh6 20V, Positive-QTOF	splash10-0006-0100913000-471a9c7952945332f02f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rh6 40V, Positive-QTOF	splash10-002f-1200911000-1c00bc0f17da0192020f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rh6 10V, Positive-QTOF	splash10-0a4i-0000902000-7a484ac8aad231178184	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rh6 20V, Positive-QTOF	splash10-0ab9-1010934000-a631e9af5a03f5092938	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rh6 40V, Positive-QTOF	splash10-0015-9213200000-3e48f581ae9020ce0461	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB019032

KNApSAcK ID

C00032992

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

131752646

PDB ID

Not Available

ChEBI ID

190322

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 Rh6 (HMDB0039436)

MOL for HMDB0039436 (Ginsenoside Rh6)

3D MOL for HMDB0039436 (Ginsenoside Rh6)

3D SDF for HMDB0039436 (Ginsenoside Rh6)

3D-SDF for HMDB0039436 (Ginsenoside Rh6)

PDB for HMDB0039436 (Ginsenoside Rh6)

3D PDB for HMDB0039436 (Ginsenoside Rh6)

SMILES for HMDB0039436 (Ginsenoside Rh6)

INCHI for HMDB0039436 (Ginsenoside Rh6)

Structure for HMDB0039436 (Ginsenoside Rh6)

3D Structure for HMDB0039436 (Ginsenoside Rh6)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra