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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:42:38 UTC

Update Date

2021-09-26 23:05:29 UTC

HMDB ID

HMDB0252724

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ginsenoside C-K

Description

Ginsenosid C-K belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ginsenosid C-K is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Ginsenoside c-k is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ginsenoside C-K is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004171518242D          

 44 48  0  0  0  0            999 V2000
    2.1684    0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403   -0.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -2.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099   -1.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740   -1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511    0.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -1.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -2.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638   -2.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -3.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274   -4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -1.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -4.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 42  1  0  0  0  0
 29 42  1  0  0  0  0
 42 43  1  0  0  0  0
  2 44  1  0  0  0  0
M  END

HMDB0252724
     RDKit          3D
Ginsenoside C-K
106110  0  0  0  0  0  0  0  0999 V2000
   -4.7135    5.8259   -1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658    4.6965   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277    4.9187    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067    3.5223   -1.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376    2.3253   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317    1.8741   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    0.7488    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454    1.1795    1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276   -0.4209    0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087   -0.7337    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231   -1.8985    1.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647   -2.1149    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6934   -2.7830    2.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485   -4.0185    2.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9515   -2.9768    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2834   -2.7660   -0.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731   -2.6319   -1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747   -3.4981   -1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744   -1.1961   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257   -0.9974   -2.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274    0.6110    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519    0.2740   -1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   -1.1319   -1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360   -1.3881   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -2.7995    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -0.4304    0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511    0.0923    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -0.8481    3.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729    0.4630    1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146    0.1415    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339    0.6258   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    1.3184   -1.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    1.6138    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7233    0.9652    1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253    0.5397    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640   -0.1682    1.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3149   -0.1651   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0668   -1.5171   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7023    0.5030   -1.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959   -0.5270   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -1.5629   -1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501   -1.5723   -1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -1.2754   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210   -2.3049    0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1703    6.7144   -1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041    6.1327   -2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3732    5.5487   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9839   -1.1419    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7719   -2.8455    2.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2437    0.8156   -2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571    1.5209   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 25 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  0
 32 84  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  0
 36 92  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  0
 41100  1  0
 41101  1  0
 42102  1  0
 42103  1  0
 44104  1  0
 44105  1  0
 44106  1  0
M  END


  Mrv1533004171518242D          

 44 48  0  0  0  0            999 V2000
    2.1684    0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403   -0.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -2.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099   -1.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740   -1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511    0.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -1.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -2.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638   -2.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -3.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274   -4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -1.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -4.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 42  1  0  0  0  0
 29 42  1  0  0  0  0
 42 43  1  0  0  0  0
  2 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252724

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,44-31-30(42)29(41)28(40)23(19-37)43-31)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(39)32(3,4)24(33)12-17-34(25,35)6/h10,21-31,37-42H,9,11-19H2,1-8H3

> <INCHI_KEY>
FVIZARNDLVOMSU-UHFFFAOYSA-N

> <FORMULA>
C36H62O8

> <MOLECULAR_WEIGHT>
622.884

> <EXACT_MASS>
622.444468956

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
72.15501028675477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.7611021593333316

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.192385969165194

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209293436965014

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8348778947848968

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
169.64920000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252724
     RDKit          3D
Ginsenoside C-K
106110  0  0  0  0  0  0  0  0999 V2000
   -4.7135    5.8259   -1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658    4.6965   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277    4.9187    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067    3.5223   -1.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376    2.3253   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317    1.8741   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    0.7488    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454    1.1795    1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276   -0.4209    0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087   -0.7337    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231   -1.8985    1.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647   -2.1149    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6934   -2.7830    2.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485   -4.0185    2.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9515   -2.9768    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2834   -2.7660   -0.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731   -2.6319   -1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747   -3.4981   -1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744   -1.1961   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257   -0.9974   -2.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274    0.6110    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519    0.2740   -1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   -1.1319   -1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360   -1.3881   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -2.7995    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -0.4304    0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511    0.0923    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -0.8481    3.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729    0.4630    1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146    0.1415    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339    0.6258   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    1.3184   -1.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    1.6138    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7233    0.9652    1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253    0.5397    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640   -0.1682    1.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3149   -0.1651   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0668   -1.5171   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7023    0.5030   -1.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959   -0.5270   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -1.5629   -1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501   -1.5723   -1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -1.2754   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210   -2.3049    0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1703    6.7144   -1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041    6.1327   -2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3732    5.5487   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6764    4.3115    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    4.7343    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801    5.9785    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181    3.3562   -2.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251    2.7051    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045    1.6250   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498    2.7448   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    1.7130   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    2.0907    1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265    1.3789    1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766    0.4054    2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6778   -0.0091    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9839   -1.1419    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7719   -2.8455    2.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356   -2.1434    3.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8370   -4.1906    3.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7436   -4.0281    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7813   -2.7911    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6669   -2.8357   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7176   -3.7925   -1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5892   -0.5949   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3748   -1.1576   -2.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    1.6388    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982    0.9757   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    0.2341   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -1.7997   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736   -1.4144   -2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   -2.9119    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126   -2.8275   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541   -3.5973   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079   -0.9639    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482    0.9435    2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412   -0.4085    3.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272    1.5729    1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    0.0454    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    0.7595   -0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2437    0.8156   -2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571    1.5209   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.3620   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2808    2.2842   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398    2.3281    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1095    1.8152    2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546    0.2211    2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3320    1.4751    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6866    0.1944    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1257   -1.2514   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0026   -1.9106   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6588   -2.2036    0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    0.4707   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4673    1.5677   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4096   -0.1300   -2.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496   -0.9829    0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419   -1.2970   -2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8018   -2.5713   -1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398   -2.6077   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603   -0.8327   -2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -2.9390    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -1.8980    1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944   -3.0986    1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  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
 42 43  1  0
 43 44  1  0
 19 10  1  0
 26 21  1  0
 43 30  1  0
 43 24  1  0
 40 31  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
 10 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 15 64  1  0
 16 65  1  0
 17 66  1  0
 18 67  1  0
 19 68  1  0
 20 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 25 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  0
 32 84  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  0
 36 92  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  0
 41100  1  0
 41101  1  0
 42102  1  0
 42103  1  0
 44104  1  0
 44105  1  0
 44106  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       4.048   0.817   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.522   0.607   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.942  -0.820   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.416  -1.030   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.164  -2.457   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.997  -2.728   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.435  -4.618   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.861  -4.038   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.072  -2.512   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.498  -1.932   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.709  -0.406   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.135   0.174   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.714  -2.877   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.140  -2.297   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.503  -4.403   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.719  -5.348   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.077  -4.983   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.866  -6.508   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.158  -7.782   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.735  -2.213   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.724  -7.984   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.577   1.822   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   20                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    9   19                                                  
CONECT   19   18                                                            
CONECT   20    6   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   42                                             
CONECT   24   23                                                            
CONECT   25   23   20   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   42                                                  
CONECT   30   29   31   32   39                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   30   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   23   29   43                                             
CONECT   43   42                                                            
CONECT   44    2                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0252724
HETATM    1  C1  UNL     1      -4.713   5.826  -1.864  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.566   4.696  -0.908  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.828   4.919   0.548  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.207   3.522  -1.365  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.038   2.325  -0.441  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.632   1.874  -0.563  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.150   0.749   0.277  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.345   1.179   1.734  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.728  -0.421   0.004  1.00  0.00           O  
HETATM   10  C9  UNL     1      -4.009  -0.734   0.222  1.00  0.00           C  
HETATM   11  O2  UNL     1      -4.123  -1.899   1.062  1.00  0.00           O  
HETATM   12  C10 UNL     1      -5.465  -2.115   1.276  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.693  -2.783   2.614  1.00  0.00           C  
HETATM   14  O3  UNL     1      -5.048  -4.018   2.694  1.00  0.00           O  
HETATM   15  C12 UNL     1      -5.951  -2.977   0.130  1.00  0.00           C  
HETATM   16  O4  UNL     1      -7.283  -2.766  -0.127  1.00  0.00           O  
HETATM   17  C13 UNL     1      -5.073  -2.632  -1.072  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.975  -3.498  -1.070  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.674  -1.196  -1.080  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.826  -0.997  -2.169  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.627   0.611   0.013  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.452   0.274  -1.421  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.098  -1.132  -1.397  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.736  -1.388  -0.057  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.267  -2.800   0.329  1.00  0.00           C  
HETATM   26  C20 UNL     1       0.027  -0.430   0.853  1.00  0.00           C  
HETATM   27  C21 UNL     1       0.851   0.092   1.986  1.00  0.00           C  
HETATM   28  O7  UNL     1       0.890  -0.848   3.046  1.00  0.00           O  
HETATM   29  C22 UNL     1       2.273   0.463   1.697  1.00  0.00           C  
HETATM   30  C23 UNL     1       2.615   0.142   0.292  1.00  0.00           C  
HETATM   31  C24 UNL     1       3.934   0.626  -0.221  1.00  0.00           C  
HETATM   32  C25 UNL     1       3.757   1.318  -1.579  1.00  0.00           C  
HETATM   33  C26 UNL     1       4.651   1.614   0.657  1.00  0.00           C  
HETATM   34  C27 UNL     1       5.723   0.965   1.532  1.00  0.00           C  
HETATM   35  C28 UNL     1       6.825   0.540   0.617  1.00  0.00           C  
HETATM   36  O8  UNL     1       7.764  -0.168   1.318  1.00  0.00           O  
HETATM   37  C29 UNL     1       6.315  -0.165  -0.627  1.00  0.00           C  
HETATM   38  C30 UNL     1       7.067  -1.517  -0.643  1.00  0.00           C  
HETATM   39  C31 UNL     1       6.702   0.503  -1.884  1.00  0.00           C  
HETATM   40  C32 UNL     1       4.896  -0.527  -0.404  1.00  0.00           C  
HETATM   41  C33 UNL     1       4.352  -1.563  -1.342  1.00  0.00           C  
HETATM   42  C34 UNL     1       2.850  -1.572  -1.393  1.00  0.00           C  
HETATM   43  C35 UNL     1       2.240  -1.275  -0.026  1.00  0.00           C  
HETATM   44  C36 UNL     1       2.821  -2.305   0.908  1.00  0.00           C  
HETATM   45  H1  UNL     1      -5.170   6.714  -1.384  1.00  0.00           H  
HETATM   46  H2  UNL     1      -3.704   6.133  -2.213  1.00  0.00           H  
HETATM   47  H3  UNL     1      -5.373   5.549  -2.707  1.00  0.00           H  
HETATM   48  H4  UNL     1      -5.676   4.311   0.907  1.00  0.00           H  
HETATM   49  H5  UNL     1      -3.894   4.734   1.149  1.00  0.00           H  
HETATM   50  H6  UNL     1      -5.080   5.978   0.714  1.00  0.00           H  
HETATM   51  H7  UNL     1      -4.018   3.356  -2.403  1.00  0.00           H  
HETATM   52  H8  UNL     1      -4.225   2.705   0.570  1.00  0.00           H  
HETATM   53  H9  UNL     1      -4.804   1.625  -0.835  1.00  0.00           H  
HETATM   54  H10 UNL     1      -1.950   2.745  -0.322  1.00  0.00           H  
HETATM   55  H11 UNL     1      -2.461   1.713  -1.675  1.00  0.00           H  
HETATM   56  H12 UNL     1      -1.797   2.091   1.933  1.00  0.00           H  
HETATM   57  H13 UNL     1      -3.426   1.379   1.877  1.00  0.00           H  
HETATM   58  H14 UNL     1      -2.077   0.405   2.448  1.00  0.00           H  
HETATM   59  H15 UNL     1      -4.678  -0.009   0.681  1.00  0.00           H  
HETATM   60  H16 UNL     1      -5.984  -1.142   1.300  1.00  0.00           H  
HETATM   61  H17 UNL     1      -6.772  -2.846   2.863  1.00  0.00           H  
HETATM   62  H18 UNL     1      -5.236  -2.143   3.396  1.00  0.00           H  
HETATM   63  H19 UNL     1      -4.837  -4.191   3.654  1.00  0.00           H  
HETATM   64  H20 UNL     1      -5.744  -4.028   0.407  1.00  0.00           H  
HETATM   65  H21 UNL     1      -7.781  -2.791   0.716  1.00  0.00           H  
HETATM   66  H22 UNL     1      -5.667  -2.836  -1.960  1.00  0.00           H  
HETATM   67  H23 UNL     1      -3.718  -3.793  -1.978  1.00  0.00           H  
HETATM   68  H24 UNL     1      -5.589  -0.595  -1.295  1.00  0.00           H  
HETATM   69  H25 UNL     1      -4.375  -1.158  -2.976  1.00  0.00           H  
HETATM   70  H26 UNL     1      -0.254   1.639   0.275  1.00  0.00           H  
HETATM   71  H27 UNL     1       0.198   0.976  -1.986  1.00  0.00           H  
HETATM   72  H28 UNL     1      -1.373   0.234  -2.039  1.00  0.00           H  
HETATM   73  H29 UNL     1      -0.823  -1.800  -1.509  1.00  0.00           H  
HETATM   74  H30 UNL     1       0.674  -1.414  -2.271  1.00  0.00           H  
HETATM   75  H31 UNL     1       0.119  -2.912   1.418  1.00  0.00           H  
HETATM   76  H32 UNL     1      -0.813  -2.827  -0.032  1.00  0.00           H  
HETATM   77  H33 UNL     1       0.754  -3.597  -0.207  1.00  0.00           H  
HETATM   78  H34 UNL     1      -0.808  -0.964   1.371  1.00  0.00           H  
HETATM   79  H35 UNL     1       0.248   0.943   2.425  1.00  0.00           H  
HETATM   80  H36 UNL     1       0.841  -0.409   3.922  1.00  0.00           H  
HETATM   81  H37 UNL     1       2.327   1.573   1.918  1.00  0.00           H  
HETATM   82  H38 UNL     1       2.986   0.045   2.457  1.00  0.00           H  
HETATM   83  H39 UNL     1       1.855   0.760  -0.281  1.00  0.00           H  
HETATM   84  H40 UNL     1       4.244   0.816  -2.404  1.00  0.00           H  
HETATM   85  H41 UNL     1       2.657   1.521  -1.746  1.00  0.00           H  
HETATM   86  H42 UNL     1       4.193   2.362  -1.570  1.00  0.00           H  
HETATM   87  H43 UNL     1       5.281   2.284  -0.016  1.00  0.00           H  
HETATM   88  H44 UNL     1       4.040   2.328   1.196  1.00  0.00           H  
HETATM   89  H45 UNL     1       6.110   1.815   2.166  1.00  0.00           H  
HETATM   90  H46 UNL     1       5.355   0.221   2.222  1.00  0.00           H  
HETATM   91  H47 UNL     1       7.332   1.475   0.243  1.00  0.00           H  
HETATM   92  H48 UNL     1       8.687   0.194   1.258  1.00  0.00           H  
HETATM   93  H49 UNL     1       8.126  -1.251  -0.449  1.00  0.00           H  
HETATM   94  H50 UNL     1       7.003  -1.911  -1.687  1.00  0.00           H  
HETATM   95  H51 UNL     1       6.659  -2.204   0.098  1.00  0.00           H  
HETATM   96  H52 UNL     1       7.837   0.471  -1.911  1.00  0.00           H  
HETATM   97  H53 UNL     1       6.467   1.568  -1.974  1.00  0.00           H  
HETATM   98  H54 UNL     1       6.410  -0.130  -2.738  1.00  0.00           H  
HETATM   99  H55 UNL     1       4.950  -0.983   0.636  1.00  0.00           H  
HETATM  100  H56 UNL     1       4.742  -1.297  -2.371  1.00  0.00           H  
HETATM  101  H57 UNL     1       4.802  -2.571  -1.165  1.00  0.00           H  
HETATM  102  H58 UNL     1       2.540  -2.608  -1.656  1.00  0.00           H  
HETATM  103  H59 UNL     1       2.560  -0.833  -2.156  1.00  0.00           H  
HETATM  104  H60 UNL     1       3.621  -2.939   0.438  1.00  0.00           H  
HETATM  105  H61 UNL     1       3.150  -1.898   1.887  1.00  0.00           H  
HETATM  106  H62 UNL     1       2.094  -3.099   1.219  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    4    4
CONECT    3   48   49   50
CONECT    4    5   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8    9   21
CONECT    8   56   57   58
CONECT    9   10
CONECT   10   11   19   59
CONECT   11   12
CONECT   12   13   15   60
CONECT   13   14   61   62
CONECT   14   63
CONECT   15   16   17   64
CONECT   16   65
CONECT   17   18   19   66
CONECT   18   67
CONECT   19   20   68
CONECT   20   69
CONECT   21   22   26   70
CONECT   22   23   71   72
CONECT   23   24   73   74
CONECT   24   25   26   43
CONECT   25   75   76   77
CONECT   26   27   78
CONECT   27   28   29   79
CONECT   28   80
CONECT   29   30   81   82
CONECT   30   31   43   83
CONECT   31   32   33   40
CONECT   32   84   85   86
CONECT   33   34   87   88
CONECT   34   35   89   90
CONECT   35   36   37   91
CONECT   36   92
CONECT   37   38   39   40
CONECT   38   93   94   95
CONECT   39   96   97   98
CONECT   40   41   99
CONECT   41   42  100  101
CONECT   42   43  102  103
CONECT   43   44
CONECT   44  104  105  106
END

HMDB0252724
     RDKit          3D
Ginsenoside C-K
106110  0  0  0  0  0  0  0  0999 V2000
   -4.7135    5.8259   -1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658    4.6965   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277    4.9187    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067    3.5223   -1.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376    2.3253   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317    1.8741   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    0.7488    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454    1.1795    1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276   -0.4209    0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087   -0.7337    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231   -1.8985    1.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647   -2.1149    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6934   -2.7830    2.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485   -4.0185    2.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9515   -2.9768    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2834   -2.7660   -0.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731   -2.6319   -1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747   -3.4981   -1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744   -1.1961   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257   -0.9974   -2.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274    0.6110    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519    0.2740   -1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   -1.1319   -1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360   -1.3881   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -2.7995    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -0.4304    0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511    0.0923    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -0.8481    3.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729    0.4630    1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146    0.1415    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339    0.6258   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    1.3184   -1.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    1.6138    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7233    0.9652    1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253    0.5397    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640   -0.1682    1.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3149   -0.1651   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0668   -1.5171   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7023    0.5030   -1.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959   -0.5270   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -1.5629   -1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501   -1.5723   -1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -1.2754   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210   -2.3049    0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1703    6.7144   -1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041    6.1327   -2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3732    5.5487   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6764    4.3115    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    4.7343    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801    5.9785    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181    3.3562   -2.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251    2.7051    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045    1.6250   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498    2.7448   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    1.7130   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    2.0907    1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265    1.3789    1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766    0.4054    2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6778   -0.0091    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9839   -1.1419    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7719   -2.8455    2.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356   -2.1434    3.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8370   -4.1906    3.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7436   -4.0281    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7813   -2.7911    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6669   -2.8357   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7176   -3.7925   -1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5892   -0.5949   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3748   -1.1576   -2.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    1.6388    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982    0.9757   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    0.2341   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -1.7997   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736   -1.4144   -2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   -2.9119    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126   -2.8275   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541   -3.5973   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079   -0.9639    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482    0.9435    2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412   -0.4085    3.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272    1.5729    1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    0.0454    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    0.7595   -0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2437    0.8156   -2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571    1.5209   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.3620   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2808    2.2842   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398    2.3281    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1095    1.8152    2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546    0.2211    2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3320    1.4751    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6866    0.1944    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1257   -1.2514   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0026   -1.9106   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6588   -2.2036    0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    0.4707   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4673    1.5677   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4096   -0.1300   -2.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496   -0.9829    0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419   -1.2970   -2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8018   -2.5713   -1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398   -2.6077   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603   -0.8327   -2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -2.9390    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -1.8980    1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944   -3.0986    1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  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
 42 43  1  0
 43 44  1  0
 19 10  1  0
 26 21  1  0
 43 30  1  0
 43 24  1  0
 40 31  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
 10 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 15 64  1  0
 16 65  1  0
 17 66  1  0
 18 67  1  0
 19 68  1  0
 20 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 25 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  0
 32 84  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  0
 36 92  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  0
 41100  1  0
 41101  1  0
 42102  1  0
 42103  1  0
 44104  1  0
 44105  1  0
 44106  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₆H₆₂O₈

Average Molecular Weight

622.884

Monoisotopic Molecular Weight

622.444468956

IUPAC Name

2-[(2-{5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[(2-{5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC21C

InChI Identifier

InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,44-31-30(42)29(41)28(40)23(19-37)43-31)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(39)32(3,4)24(33)12-17-34(25,35)6/h10,21-31,37-42H,9,11-19H2,1-8H3

InChI Key

FVIZARNDLVOMSU-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
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	3.73	ALOGPS
logP	3.76	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	169.65 m³·mol⁻¹	ChemAxon
Polarizability	72.16 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
DeepCCS	[M-2H]-	275.794	30932474
DeepCCS	[M+Na]+	251.217	30932474
AllCCS	[M+H]+	245.2	32859911
AllCCS	[M+H-H2O]+	244.3	32859911
AllCCS	[M+NH4]+	245.9	32859911
AllCCS	[M+Na]+	246.2	32859911
AllCCS	[M-H]-	226.3	32859911
AllCCS	[M+Na-2H]-	230.8	32859911
AllCCS	[M+HCOO]-	235.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ginsenoside C-K	CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC21C	2953.2	Standard polar	33892256
Ginsenoside C-K	CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC21C	4164.2	Standard non polar	33892256
Ginsenoside C-K	CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC21C	4891.4	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 C-K GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside C-K GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside C-K GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside C-K GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside C-K GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside C-K GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside C-K GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside C-K GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside C-K GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside C-K GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside C-K GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside C-K GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside C-K GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside C-K GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside C-K GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside C-K GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside C-K GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside C-K GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside C-K GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside C-K GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside C-K GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside C-K GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside C-K GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside C-K GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoside C-K GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	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 C-K 6V, Positive-QTOF	splash10-000i-9300000000-af64a9396b41addfb5c2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside C-K 6V, Positive-QTOF	splash10-0uk9-5900000000-b4a69e2b8b934f7ed595	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ginsenoside C-K 6V, Positive-QTOF	splash10-004i-0551901000-f3733a702edaf882dd23	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside C-K 10V, Positive-QTOF	splash10-002f-0103911000-2191e3e91295a1b2245c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside C-K 20V, Positive-QTOF	splash10-0zou-3942754000-ff086748c1848dfeae91	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside C-K 40V, Positive-QTOF	splash10-029m-9423000000-f35596a35ba13d938183	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside C-K 10V, Negative-QTOF	splash10-00di-0000009000-2e1102fd6ff7161b1786	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside C-K 20V, Negative-QTOF	splash10-00di-2000029000-b390b0ceb2d34cc1e8e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoside C-K 40V, Negative-QTOF	splash10-0a4i-9202601000-8ac945c66ca245550791	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

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

15574829

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Ginsenoside C-K (HMDB0252724)

MOL for HMDB0252724 (Ginsenoside C-K)

3D MOL for HMDB0252724 (Ginsenoside C-K)

3D SDF for HMDB0252724 (Ginsenoside C-K)

3D-SDF for HMDB0252724 (Ginsenoside C-K)

PDB for HMDB0252724 (Ginsenoside C-K)

3D PDB for HMDB0252724 (Ginsenoside C-K)

SMILES for HMDB0252724 (Ginsenoside C-K)

INCHI for HMDB0252724 (Ginsenoside C-K)

Structure for HMDB0252724 (Ginsenoside C-K)

3D Structure for HMDB0252724 (Ginsenoside C-K)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra