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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:13:54 UTC

Update Date

2022-03-07 02:56:18 UTC

HMDB ID

HMDB0039701

Secondary Accession Numbers

HMDB39701

Metabolite Identification

Common Name

Ginsenoside Rg6

Description

Ginsenoside Rg6 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ginsenoside Rg6 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 05061311202D          

 54 59  0  0  0  0            999 V2000
   -2.2982    1.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846    0.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    1.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    3.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807    4.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847    4.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    4.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    2.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    2.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280    1.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    0.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    0.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846    2.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846    3.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    3.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    3.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    3.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    2.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    2.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    2.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693    1.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    2.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    3.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    4.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846    0.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697   -0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697   -1.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846   -1.6361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846   -2.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -2.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131   -2.4611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    0.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589   -0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    0.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9874   -0.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739   -1.6361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589   -1.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561   -1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561   -2.4611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697   -2.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697   -3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561   -4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846   -4.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5846   -4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131   -4.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 32  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 18 54  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 34 45  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 47  1  0  0  0  0
 37 38  1  0  0  0  0
 37 52  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 44  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 51  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

HMDB0039701
     RDKit          3D
Ginsenoside Rg6
124129  0  0  0  0  0  0  0  0999 V2000
    6.1313   -0.9841   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362   -0.0902   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1276    0.9676   -1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6300    0.8523   -1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1831    1.9714   -2.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9484    2.9187   -1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2577    2.8618   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4672    4.0115   -2.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    0.0273   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410    1.3019   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    0.9340    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237   -0.3230    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    0.0413   -1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607   -1.0293    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -2.3360   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -2.1669   -1.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.9708   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424   -2.2880    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257   -3.2527    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453   -3.8383   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468   -4.4039    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006   -4.8654    2.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -3.9507    3.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -3.2212    4.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258   -3.1470    2.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312   -2.1929    3.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904   -4.1058    2.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -2.5305    1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -1.0476    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619   -0.2740    1.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    0.6531    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014    1.9160    1.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577    2.2807    2.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914    2.6177    3.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    1.5148    4.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8140    1.3825    2.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172    0.6385    3.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2458    0.5287    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5674   -0.7882    1.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2248    0.5590    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414    1.7912   -0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594    1.7206   -1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9011    2.2991   -2.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2239    2.3390   -3.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3924    3.2702   -3.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0894    2.6745   -4.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5515    3.6150   -5.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372    3.3279   -3.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547    3.4515   -4.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294    2.5092   -2.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    3.3229   -1.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766   -0.5688    1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917   -1.2402    1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742   -1.7513    2.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2154   -0.9703   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6597   -1.7514    0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    1.9936   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102    0.8719   -2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9325    0.9890   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9466   -0.1316   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9356    1.9684   -3.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3167    2.8710    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8623    3.7796   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9043    1.9689   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8611    4.0316   -3.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5197    3.8312   -2.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3331    5.0208   -2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573    0.0150   -1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307    1.6242    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    2.1386   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960    1.7420    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674    0.9606    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044    0.9046   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    0.5015   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   -0.7331   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286   -1.0590    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8065   -3.0507   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535   -2.4638   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180   -4.0357   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033   -3.1215   -1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023   -1.7023   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409   -4.6729   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078   -4.1763   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -3.0597   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   -5.3431    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -4.1672    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505   -5.1435    3.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847   -5.8938    2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674   -4.6253    4.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -3.2778    5.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -2.5500    4.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   -1.9267    3.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109   -1.2865    3.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8000   -3.5531    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -5.0483    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0217   -4.1915    2.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738   -2.6479    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851   -0.7713    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902    0.6476   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567    3.2691    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112    3.5438    3.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430    2.7878    4.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183    1.4028    3.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7071    2.0374    2.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4208    0.0312    3.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1991    0.9901    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -1.1383    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179   -0.2794   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6177    0.6866   -2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061311202D          

 54 59  0  0  0  0            999 V2000
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    3.0612    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6807    4.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
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 37 38  1  0  0  0  0
 37 52  1  0  0  0  0
 39 40  1  0  0  0  0
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 40 44  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 47 48  1  0  0  0  0
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 48 51  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039701

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(=C)CCC=C(C)C)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11,22-38,43-50H,3,10,12-19H2,1-2,4-9H3

> <INCHI_KEY>
ZVTVWDXRNMHGNY-UHFFFAOYSA-N

> <FORMULA>
C42H70O12

> <MOLECULAR_WEIGHT>
766.998

> <EXACT_MASS>
766.486727704

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
85.18477107461408

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-(6-methylhepta-1,5-dien-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.6959730973333307

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.71675904708382

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.099188634372192

> <JCHEM_PKA_STRONGEST_BASIC>
-0.44697486506466333

> <JCHEM_POLAR_SURFACE_AREA>
198.75999999999996

> <JCHEM_REFRACTIVITY>
200.20670000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-(6-methylhepta-1,5-dien-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039701
     RDKit          3D
Ginsenoside Rg6
124129  0  0  0  0  0  0  0  0999 V2000
    6.1313   -0.9841   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362   -0.0902   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1276    0.9676   -1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6300    0.8523   -1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1831    1.9714   -2.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9484    2.9187   -1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2577    2.8618   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4672    4.0115   -2.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    0.0273   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410    1.3019   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    0.9340    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237   -0.3230    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    0.0413   -1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607   -1.0293    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -2.3360   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -2.1669   -1.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.9708   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424   -2.2880    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257   -3.2527    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453   -3.8383   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468   -4.4039    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006   -4.8654    2.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -3.9507    3.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -3.2212    4.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258   -3.1470    2.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312   -2.1929    3.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904   -4.1058    2.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -2.5305    1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -1.0476    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619   -0.2740    1.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    0.6531    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014    1.9160    1.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577    2.2807    2.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914    2.6177    3.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    1.5148    4.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8140    1.3825    2.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172    0.6385    3.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2458    0.5287    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5674   -0.7882    1.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2248    0.5590    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414    1.7912   -0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594    1.7206   -1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9011    2.2991   -2.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2239    2.3390   -3.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3924    3.2702   -3.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0894    2.6745   -4.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5515    3.6150   -5.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372    3.3279   -3.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547    3.4515   -4.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294    2.5092   -2.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    3.3229   -1.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766   -0.5688    1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917   -1.2402    1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742   -1.7513    2.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2154   -0.9703   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6597   -1.7514    0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    1.9936   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102    0.8719   -2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9325    0.9890   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9466   -0.1316   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8611    4.0316   -3.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5197    3.8312   -2.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3331    5.0208   -2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4307    1.6242    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    2.1386   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960    1.7420    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674    0.9606    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8286   -1.0590    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8065   -3.0507   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535   -2.4638   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180   -4.0357   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033   -3.1215   -1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023   -1.7023   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409   -4.6729   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078   -4.1763   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -3.0597   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   -5.3431    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -4.1672    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505   -5.1435    3.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847   -5.8938    2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674   -4.6253    4.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -3.2778    5.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -2.5500    4.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   -1.9267    3.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109   -1.2865    3.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8000   -3.5531    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -5.0483    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0217   -4.1915    2.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738   -2.6479    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851   -0.7713    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902    0.6476   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567    3.2691    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112    3.5438    3.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430    2.7878    4.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183    1.4028    3.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7071    2.0374    2.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4208    0.0312    3.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1991    0.9901    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -1.1383    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179   -0.2794   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6177    0.6866   -2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5962    1.3213   -3.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7126    3.2412   -4.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2474    2.9163   -3.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1175    4.3170   -3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7351    1.8220   -5.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5310    4.5368   -4.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098    4.3701   -3.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329    4.2403   -4.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497    1.7799   -2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876    4.1245   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0181    0.5090    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242   -0.5521    2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656   -2.4428    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048   -2.0998    3.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214   -0.8533    2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
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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      -4.290   2.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.958   1.566   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.623   2.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.714   7.836   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.226   7.435   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.137   8.526   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.651   8.125   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.561   9.214   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.290   5.415   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.290   3.875   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.624   4.645   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.959   3.875   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.959   2.336   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.291   1.566   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.615   0.388   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.624   1.566   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.634   0.388   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.623   3.875   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.958   4.645   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.958   6.185   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.623   6.955   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.291   6.185   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.174   6.663   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.080   5.415   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.174   4.171   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.291   4.645   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.129   3.114   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.405   5.259   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.803   6.745   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.291   7.145   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.623   8.495   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.958   0.026   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.623  -0.744   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.623  -2.284   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.958  -3.054   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.958  -4.594   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.290  -5.364   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.624  -4.594   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.291   0.026   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.043  -0.744   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.378   0.026   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.710  -0.744   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.378  -3.054   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.043  -2.284   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.291  -3.054   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.291  -4.594   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.623  -5.364   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.623  -6.904   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.291  -7.674   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.958  -9.214   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.958  -7.674   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.290  -6.904   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.624  -7.674   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.635   5.427   0.000  0.00  0.00           C+0
CONECT    1    2   10   16                                                  
CONECT    2    1    3   32                                                  
CONECT    3    2   18                                                       
CONECT    4    5   29                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    1    9   11   19                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16    1   13   15   17                                             
CONECT   17   16                                                            
CONECT   18    3   19   26   54                                             
CONECT   19   10   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   31                                                  
CONECT   22   21   23   26                                                  
CONECT   23    7   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   18   22   25   27                                             
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29    4   28   30                                                  
CONECT   30   29                                                            
CONECT   31   21                                                            
CONECT   32    2   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35   45                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   47                                                  
CONECT   37   36   38   52                                                  
CONECT   38   37                                                            
CONECT   39   33   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   44                                                            
CONECT   44   40   43   45                                                  
CONECT   45   34   44   46                                                  
CONECT   46   45                                                            
CONECT   47   36   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48                                                            
CONECT   50   51                                                            
CONECT   51   48   50   52                                                  
CONECT   52   37   51   53                                                  
CONECT   53   52                                                            
CONECT   54   18                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0039701
HETATM    1  C1  UNL     1       6.131  -0.984  -0.144  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.436  -0.090  -0.772  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.128   0.968  -1.578  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.630   0.852  -1.498  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.183   1.971  -2.335  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.948   2.919  -1.805  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.258   2.862  -0.355  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.467   4.012  -2.688  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.937   0.027  -0.773  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.541   1.302  -0.051  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.381   0.934   0.876  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.924  -0.323   0.293  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.295   0.041  -1.051  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.261  -1.029   0.048  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.066  -2.336  -0.639  1.00  0.00           C  
HETATM   16  O1  UNL     1       3.517  -2.167  -1.945  1.00  0.00           O  
HETATM   17  C16 UNL     1       1.731  -2.971  -0.587  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.642  -2.288   0.182  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.426  -3.253   0.676  1.00  0.00           C  
HETATM   20  C19 UNL     1      -0.945  -3.838  -0.671  1.00  0.00           C  
HETATM   21  C20 UNL     1       0.147  -4.404   1.378  1.00  0.00           C  
HETATM   22  C21 UNL     1      -0.401  -4.865   2.665  1.00  0.00           C  
HETATM   23  C22 UNL     1      -1.250  -3.951   3.434  1.00  0.00           C  
HETATM   24  O2  UNL     1      -0.630  -3.221   4.442  1.00  0.00           O  
HETATM   25  C23 UNL     1      -2.126  -3.147   2.548  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.831  -2.193   3.498  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.290  -4.106   2.168  1.00  0.00           C  
HETATM   28  C26 UNL     1      -1.591  -2.530   1.324  1.00  0.00           C  
HETATM   29  C27 UNL     1      -1.408  -1.048   1.261  1.00  0.00           C  
HETATM   30  O3  UNL     1      -2.462  -0.274   1.593  1.00  0.00           O  
HETATM   31  C28 UNL     1      -2.854   0.653   0.675  1.00  0.00           C  
HETATM   32  O4  UNL     1      -2.701   1.916   1.235  1.00  0.00           O  
HETATM   33  C29 UNL     1      -3.658   2.281   2.119  1.00  0.00           C  
HETATM   34  C30 UNL     1      -3.091   2.618   3.502  1.00  0.00           C  
HETATM   35  O5  UNL     1      -2.406   1.515   4.045  1.00  0.00           O  
HETATM   36  C31 UNL     1      -4.814   1.382   2.316  1.00  0.00           C  
HETATM   37  O6  UNL     1      -4.617   0.638   3.511  1.00  0.00           O  
HETATM   38  C32 UNL     1      -5.246   0.529   1.194  1.00  0.00           C  
HETATM   39  O7  UNL     1      -5.567  -0.788   1.523  1.00  0.00           O  
HETATM   40  C33 UNL     1      -4.225   0.559   0.099  1.00  0.00           C  
HETATM   41  O8  UNL     1      -4.441   1.791  -0.550  1.00  0.00           O  
HETATM   42  C34 UNL     1      -4.659   1.721  -1.896  1.00  0.00           C  
HETATM   43  O9  UNL     1      -5.901   2.299  -2.162  1.00  0.00           O  
HETATM   44  C35 UNL     1      -6.224   2.339  -3.509  1.00  0.00           C  
HETATM   45  C36 UNL     1      -7.392   3.270  -3.748  1.00  0.00           C  
HETATM   46  C37 UNL     1      -5.089   2.675  -4.411  1.00  0.00           C  
HETATM   47  O10 UNL     1      -5.552   3.615  -5.361  1.00  0.00           O  
HETATM   48  C38 UNL     1      -3.937   3.328  -3.711  1.00  0.00           C  
HETATM   49  O11 UNL     1      -2.855   3.452  -4.608  1.00  0.00           O  
HETATM   50  C39 UNL     1      -3.529   2.509  -2.537  1.00  0.00           C  
HETATM   51  O12 UNL     1      -2.894   3.323  -1.568  1.00  0.00           O  
HETATM   52  C40 UNL     1      -0.077  -0.569   1.796  1.00  0.00           C  
HETATM   53  C41 UNL     1       1.092  -1.240   1.129  1.00  0.00           C  
HETATM   54  C42 UNL     1       1.974  -1.751   2.248  1.00  0.00           C  
HETATM   55  H1  UNL     1       7.215  -0.970  -0.197  1.00  0.00           H  
HETATM   56  H2  UNL     1       5.660  -1.751   0.445  1.00  0.00           H  
HETATM   57  H3  UNL     1       5.856   1.994  -1.250  1.00  0.00           H  
HETATM   58  H4  UNL     1       5.810   0.872  -2.643  1.00  0.00           H  
HETATM   59  H5  UNL     1       7.932   0.989  -0.428  1.00  0.00           H  
HETATM   60  H6  UNL     1       7.947  -0.132  -1.875  1.00  0.00           H  
HETATM   61  H7  UNL     1       7.936   1.968  -3.384  1.00  0.00           H  
HETATM   62  H8  UNL     1       8.317   2.871   0.237  1.00  0.00           H  
HETATM   63  H9  UNL     1       9.862   3.780  -0.103  1.00  0.00           H  
HETATM   64  H10 UNL     1       9.904   1.969  -0.115  1.00  0.00           H  
HETATM   65  H11 UNL     1       8.861   4.032  -3.639  1.00  0.00           H  
HETATM   66  H12 UNL     1      10.520   3.831  -2.917  1.00  0.00           H  
HETATM   67  H13 UNL     1       9.333   5.021  -2.222  1.00  0.00           H  
HETATM   68  H14 UNL     1       3.657   0.015  -1.845  1.00  0.00           H  
HETATM   69  H15 UNL     1       4.431   1.624   0.539  1.00  0.00           H  
HETATM   70  H16 UNL     1       3.309   2.139  -0.711  1.00  0.00           H  
HETATM   71  H17 UNL     1       1.596   1.742   0.723  1.00  0.00           H  
HETATM   72  H18 UNL     1       2.767   0.961   1.890  1.00  0.00           H  
HETATM   73  H19 UNL     1       1.904   0.905  -1.492  1.00  0.00           H  
HETATM   74  H20 UNL     1       0.319   0.501  -0.906  1.00  0.00           H  
HETATM   75  H21 UNL     1       1.380  -0.733  -1.808  1.00  0.00           H  
HETATM   76  H22 UNL     1       3.829  -1.059   0.995  1.00  0.00           H  
HETATM   77  H23 UNL     1       3.807  -3.051  -0.163  1.00  0.00           H  
HETATM   78  H24 UNL     1       4.453  -2.464  -2.002  1.00  0.00           H  
HETATM   79  H25 UNL     1       1.818  -4.036  -0.280  1.00  0.00           H  
HETATM   80  H26 UNL     1       1.403  -3.122  -1.674  1.00  0.00           H  
HETATM   81  H27 UNL     1       0.102  -1.702  -0.627  1.00  0.00           H  
HETATM   82  H28 UNL     1      -0.341  -4.673  -1.015  1.00  0.00           H  
HETATM   83  H29 UNL     1      -2.008  -4.176  -0.521  1.00  0.00           H  
HETATM   84  H30 UNL     1      -0.989  -3.060  -1.435  1.00  0.00           H  
HETATM   85  H31 UNL     1       0.259  -5.343   0.740  1.00  0.00           H  
HETATM   86  H32 UNL     1       1.237  -4.167   1.586  1.00  0.00           H  
HETATM   87  H33 UNL     1       0.451  -5.143   3.390  1.00  0.00           H  
HETATM   88  H34 UNL     1      -0.885  -5.894   2.571  1.00  0.00           H  
HETATM   89  H35 UNL     1      -1.967  -4.625   4.032  1.00  0.00           H  
HETATM   90  H36 UNL     1      -1.041  -3.278   5.320  1.00  0.00           H  
HETATM   91  H37 UNL     1      -2.781  -2.550   4.573  1.00  0.00           H  
HETATM   92  H38 UNL     1      -3.822  -1.927   3.188  1.00  0.00           H  
HETATM   93  H39 UNL     1      -2.211  -1.287   3.531  1.00  0.00           H  
HETATM   94  H40 UNL     1      -3.800  -3.553   1.352  1.00  0.00           H  
HETATM   95  H41 UNL     1      -2.935  -5.048   1.778  1.00  0.00           H  
HETATM   96  H42 UNL     1      -4.022  -4.192   2.990  1.00  0.00           H  
HETATM   97  H43 UNL     1      -2.474  -2.648   0.588  1.00  0.00           H  
HETATM   98  H44 UNL     1      -1.285  -0.771   0.145  1.00  0.00           H  
HETATM   99  H45 UNL     1      -2.190   0.648  -0.245  1.00  0.00           H  
HETATM  100  H46 UNL     1      -4.057   3.269   1.739  1.00  0.00           H  
HETATM  101  H47 UNL     1      -2.511   3.544   3.520  1.00  0.00           H  
HETATM  102  H48 UNL     1      -3.943   2.788   4.229  1.00  0.00           H  
HETATM  103  H49 UNL     1      -1.518   1.403   3.612  1.00  0.00           H  
HETATM  104  H50 UNL     1      -5.707   2.037   2.606  1.00  0.00           H  
HETATM  105  H51 UNL     1      -5.421   0.031   3.559  1.00  0.00           H  
HETATM  106  H52 UNL     1      -6.199   0.990   0.764  1.00  0.00           H  
HETATM  107  H53 UNL     1      -6.261  -1.138   0.907  1.00  0.00           H  
HETATM  108  H54 UNL     1      -4.318  -0.279  -0.639  1.00  0.00           H  
HETATM  109  H55 UNL     1      -4.618   0.687  -2.315  1.00  0.00           H  
HETATM  110  H56 UNL     1      -6.596   1.321  -3.772  1.00  0.00           H  
HETATM  111  H57 UNL     1      -7.713   3.241  -4.802  1.00  0.00           H  
HETATM  112  H58 UNL     1      -8.247   2.916  -3.123  1.00  0.00           H  
HETATM  113  H59 UNL     1      -7.118   4.317  -3.513  1.00  0.00           H  
HETATM  114  H60 UNL     1      -4.735   1.822  -5.026  1.00  0.00           H  
HETATM  115  H61 UNL     1      -5.531   4.537  -4.970  1.00  0.00           H  
HETATM  116  H62 UNL     1      -4.210   4.370  -3.377  1.00  0.00           H  
HETATM  117  H63 UNL     1      -2.333   4.240  -4.305  1.00  0.00           H  
HETATM  118  H64 UNL     1      -2.750   1.780  -2.860  1.00  0.00           H  
HETATM  119  H65 UNL     1      -2.588   4.124  -2.052  1.00  0.00           H  
HETATM  120  H66 UNL     1      -0.018   0.509   1.499  1.00  0.00           H  
HETATM  121  H67 UNL     1      -0.024  -0.552   2.901  1.00  0.00           H  
HETATM  122  H68 UNL     1       2.766  -2.443   1.936  1.00  0.00           H  
HETATM  123  H69 UNL     1       1.405  -2.100   3.132  1.00  0.00           H  
HETATM  124  H70 UNL     1       2.521  -0.853   2.644  1.00  0.00           H  
CONECT    1    2    2   55   56
CONECT    2    3    9
CONECT    3    4   57   58
CONECT    4    5   59   60
CONECT    5    6    6   61
CONECT    6    7    8
CONECT    7   62   63   64
CONECT    8   65   66   67
CONECT    9   10   14   68
CONECT   10   11   69   70
CONECT   11   12   71   72
CONECT   12   13   14   53
CONECT   13   73   74   75
CONECT   14   15   76
CONECT   15   16   17   77
CONECT   16   78
CONECT   17   18   79   80
CONECT   18   19   53   81
CONECT   19   20   21   28
CONECT   20   82   83   84
CONECT   21   22   85   86
CONECT   22   23   87   88
CONECT   23   24   25   89
CONECT   24   90
CONECT   25   26   27   28
CONECT   26   91   92   93
CONECT   27   94   95   96
CONECT   28   29   97
CONECT   29   30   52   98
CONECT   30   31
CONECT   31   32   40   99
CONECT   32   33
CONECT   33   34   36  100
CONECT   34   35  101  102
CONECT   35  103
CONECT   36   37   38  104
CONECT   37  105
CONECT   38   39   40  106
CONECT   39  107
CONECT   40   41  108
CONECT   41   42
CONECT   42   43   50  109
CONECT   43   44
CONECT   44   45   46  110
CONECT   45  111  112  113
CONECT   46   47   48  114
CONECT   47  115
CONECT   48   49   50  116
CONECT   49  117
CONECT   50   51  118
CONECT   51  119
CONECT   52   53  120  121
CONECT   53   54
CONECT   54  122  123  124
END

HMDB0039701
     RDKit          3D
Ginsenoside Rg6
124129  0  0  0  0  0  0  0  0999 V2000
    6.1313   -0.9841   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362   -0.0902   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1276    0.9676   -1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6300    0.8523   -1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1831    1.9714   -2.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9484    2.9187   -1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2577    2.8618   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4672    4.0115   -2.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    0.0273   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410    1.3019   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    0.9340    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237   -0.3230    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    0.0413   -1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607   -1.0293    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -2.3360   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -2.1669   -1.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.9708   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424   -2.2880    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257   -3.2527    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453   -3.8383   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468   -4.4039    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006   -4.8654    2.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -3.9507    3.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -3.2212    4.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258   -3.1470    2.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312   -2.1929    3.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904   -4.1058    2.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -2.5305    1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -1.0476    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619   -0.2740    1.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    0.6531    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014    1.9160    1.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577    2.2807    2.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914    2.6177    3.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    1.5148    4.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8140    1.3825    2.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172    0.6385    3.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2458    0.5287    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5674   -0.7882    1.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2248    0.5590    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414    1.7912   -0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594    1.7206   -1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9011    2.2991   -2.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2239    2.3390   -3.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3924    3.2702   -3.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0894    2.6745   -4.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5515    3.6150   -5.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372    3.3279   -3.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547    3.4515   -4.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294    2.5092   -2.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    3.3229   -1.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766   -0.5688    1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917   -1.2402    1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742   -1.7513    2.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2154   -0.9703   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6597   -1.7514    0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    1.9936   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102    0.8719   -2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9325    0.9890   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9466   -0.1316   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9356    1.9684   -3.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3167    2.8710    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8623    3.7796   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9043    1.9689   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8611    4.0316   -3.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5197    3.8312   -2.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3331    5.0208   -2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573    0.0150   -1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307    1.6242    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    2.1386   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960    1.7420    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674    0.9606    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044    0.9046   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    0.5015   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   -0.7331   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286   -1.0590    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8065   -3.0507   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535   -2.4638   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180   -4.0357   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033   -3.1215   -1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023   -1.7023   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0078   -4.1763   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -3.0597   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   -5.3431    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -4.1672    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505   -5.1435    3.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4738   -2.6479    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6177    0.6866   -2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5962    1.3213   -3.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7126    3.2412   -4.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2474    2.9163   -3.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1175    4.3170   -3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7351    1.8220   -5.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5310    4.5368   -4.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098    4.3701   -3.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329    4.2403   -4.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497    1.7799   -2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876    4.1245   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0181    0.5090    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242   -0.5521    2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656   -2.4428    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048   -2.0998    3.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214   -0.8533    2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₂H₇₀O₁₂

Average Molecular Weight

766.998

Monoisotopic Molecular Weight

766.486727704

IUPAC Name

2-[(2-{[5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-(6-methylhepta-1,5-dien-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

147419-93-0

SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(=C)CCC=C(C)C)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11,22-38,43-50H,3,10,12-19H2,1-2,4-9H3

InChI Key

ZVTVWDXRNMHGNY-UHFFFAOYSA-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
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Secondary alcohol
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039701)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039701)

Source

Endogenous

Endogenous (HMDB: HMDB0039701)

Plant

Plant (HMDB: HMDB0039701)

Animal

Animal (HMDB: HMDB0039701)

Exogenous

Food

Food (HMDB: HMDB0039701)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039701)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039701)

Cellular process

Cell signaling (HMDB: HMDB0039701)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039701)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039701)

Nutrient

Nutrient (HMDB: HMDB0039701)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039701)

Emulsifier (HMDB: HMDB0039701)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	173 - 176 °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	0.045 g/L	ALOGPS
logP	2.4	ALOGPS
logP	2.7	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-0.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	198.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	200.21 m³·mol⁻¹	ChemAxon
Polarizability	85.18 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	271.361	31661259
DarkChem	[M-H]-	256.611	31661259
DeepCCS	[M-2H]-	299.125	30932474
DeepCCS	[M+Na]+	273.909	30932474
AllCCS	[M+H]+	270.3	32859911
AllCCS	[M+H-H2O]+	270.0	32859911
AllCCS	[M+NH4]+	270.5	32859911
AllCCS	[M+Na]+	270.5	32859911
AllCCS	[M-H]-	235.6	32859911
AllCCS	[M+Na-2H]-	241.5	32859911
AllCCS	[M+HCOO]-	248.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ginsenoside Rg6	CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(=C)CCC=C(C)C)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O	3621.5	Standard polar	33892256
Ginsenoside Rg6	CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(=C)CCC=C(C)C)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O	4706.4	Standard non polar	33892256
Ginsenoside Rg6	CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(=C)CCC=C(C)C)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O	5541.9	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 Rg6 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg6 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg6 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg6 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg6 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg6 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg6 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg6 GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg6 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg6 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg6 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg6 GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg6 GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg6 GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg6 GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside Rg6 GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside Rg6 6V, Positive-QTOF	splash10-0a4r-9400000000-eeb949ab20cbf99def02	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside Rg6 6V, Positive-QTOF	splash10-014i-1100001900-44710c7de0ab2d3b476c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside Rg6 6V, Positive-QTOF	splash10-0udi-6900000000-76dfd6a9931b92636422	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside Rg6 6V, Positive-QTOF	splash10-014i-0000000900-907c92bed1962f0e30cb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside Rg6 6V, Positive-QTOF	splash10-014i-0000000900-105d58298f1bafcd9699	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside Rg6 6V, Positive-QTOF	splash10-0gb9-2900003500-0b95a09d4821e02777ed	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside Rg6 6V, Positive-QTOF	splash10-0i00-2900001300-ed8f3be3a25546a7d479	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside Rg6 6V, Negative-QTOF	splash10-014i-0100000900-43f4412d36da079adf9a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside Rg6 6V, Positive-QTOF	splash10-03di-2900000000-29391249e76525d96bad	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside Rg6 6V, Positive-QTOF	splash10-014i-1900004500-653c9b3abb8dfe5c030c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside Rg6 6V, Positive-QTOF	splash10-014i-0200000900-066d1abb4dbcd30b69f8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside Rg6 6V, Positive-QTOF	splash10-014i-0000000900-48350156f7df2d766cbd	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rg6 10V, Positive-QTOF	splash10-0kfw-0100915700-4be8662e8c67bd200810	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rg6 20V, Positive-QTOF	splash10-0k96-0100904000-284b3f5c01b274f02506	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rg6 40V, Positive-QTOF	splash10-0bvl-1400902100-89ed43936fd45e846588	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rg6 10V, Negative-QTOF	splash10-0ldr-3400918700-cae62464ef405207e599	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rg6 20V, Negative-QTOF	splash10-0lya-2500904100-66f343ec7587e06eb675	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rg6 40V, Negative-QTOF	splash10-0a4i-6300900000-193ef18451911aaa22c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rg6 10V, Positive-QTOF	splash10-014j-2100005900-efbee889eae1c999cb07	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rg6 20V, Positive-QTOF	splash10-0zfr-9100128100-6e8a66717a7bcf03548c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rg6 40V, Positive-QTOF	splash10-000f-9100001000-0bfe6bbb8a364de740b6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rg6 10V, Negative-QTOF	splash10-014i-0100004900-5bfe261509760cc4167a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rg6 20V, Negative-QTOF	splash10-0ldj-5200009400-e44aad578d28d8403380	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside Rg6 40V, Negative-QTOF	splash10-0a4i-9300045100-d0f799fe6592f83cef77	2021-09-23	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

FDB019330

KNApSAcK ID

C00033876

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

75231332

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 Rg6 (HMDB0039701)

MOL for HMDB0039701 (Ginsenoside Rg6)

3D MOL for HMDB0039701 (Ginsenoside Rg6)

3D SDF for HMDB0039701 (Ginsenoside Rg6)

3D-SDF for HMDB0039701 (Ginsenoside Rg6)

PDB for HMDB0039701 (Ginsenoside Rg6)

3D PDB for HMDB0039701 (Ginsenoside Rg6)

SMILES for HMDB0039701 (Ginsenoside Rg6)

INCHI for HMDB0039701 (Ginsenoside Rg6)

Structure for HMDB0039701 (Ginsenoside Rg6)

3D Structure for HMDB0039701 (Ginsenoside Rg6)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra