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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:44:31 UTC

Update Date

2021-09-26 23:05:30 UTC

HMDB ID

HMDB0252728

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ginsenosides

Description

dammarenediol II belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. dammarenediol II 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 ). Ginsenosides is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ginsenosides 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


  Mrv1533004161504162D          

 32 35  0  0  0  0            999 V2000
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 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
  2 32  1  0  0  0  0
M  END

HMDB0252728
     RDKit          3D
Ginsenosides
 84 87  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004161504162D          

 32 35  0  0  0  0            999 V2000
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 12 30  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252728

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)(O)C1CCC2(C)C1CCC1C3(C)CCC(O)C(C)(C)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3

> <INCHI_KEY>
NLHQJXWYMZLQJY-UHFFFAOYSA-N

> <FORMULA>
C30H52O2

> <MOLECULAR_WEIGHT>
444.744

> <EXACT_MASS>
444.396730914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
56.26182462976514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

> <ALOGPS_LOGP>
6.39

> <JCHEM_LOGP>
6.840702601999999

> <ALOGPS_LOGS>
-6.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48943339017772

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2623169539299025

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
135.6434

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252728
     RDKit          3D
Ginsenosides
 84 87  0  0  0  0  0  0  0  0999 V2000
    8.1298   -0.3985    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3253    0.8454    1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260    1.9366    2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3337    0.9760    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317   -0.1167   -0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807   -0.7209   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    0.2237   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834    0.7698   -2.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.1926    0.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -0.6317   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326   -1.4035    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   -1.7459    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -1.1450   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549   -2.1710   -1.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917    0.0554   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398    1.0480    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    1.1296    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022    0.5918   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458    0.7988    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587    1.0615    1.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    2.0860   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0612    2.3032    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9709    1.1463   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1725    1.3868    0.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3840   -0.1868    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1556   -1.2130   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7380   -0.5126    1.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685   -0.3180    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711   -1.5890    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352   -1.9000   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028   -0.7614   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -0.7808   -2.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6532   -0.5521    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9287   -0.2895    1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4868   -1.2728    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9074    2.7752    2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6390    2.3332    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4813    1.5218    3.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573    1.8832    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7599   -0.9561   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2947    0.1664   -1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459   -1.5617   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112   -1.2016    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191    1.3466   -2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300   -0.1050   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432    1.4363   -2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    2.1082   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817   -1.3804   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762   -2.3060    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901   -0.8667    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -1.4441    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189   -2.8771    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -1.7397   -2.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -2.7044   -2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124   -2.9983   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109    0.4920   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    0.9078    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836    2.0420   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864    2.2388    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882    0.7706    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5960    1.3060   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0161    1.3086    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119    0.2112    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    1.9689    2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346    2.1585   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    2.9130    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1511    2.7349    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4621    3.1397   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2297    1.1122   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9338    1.5273    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1874   -2.1910    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1813   -0.8783   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5956   -1.4244   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298   -0.8792    2.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2270    0.4026    2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5571   -1.2896    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664   -0.4464   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553   -2.3876    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013   -1.5866    1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   -2.6685   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -2.4892    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -1.6213   -2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489    0.2099   -2.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -0.8541   -2.9861 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
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 15 10  1  0
 31 18  1  0
 31 13  1  0
 28 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 30 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -3.000   1.190   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.054  -0.025   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.635  -1.452   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.690  -2.668   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      -0.435  -4.618   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.997  -2.728   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.158  -7.782   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.724  -7.984   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.529   0.185   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   30                                             
CONECT   13   12                                                            
CONECT   14   12    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   30                                                  
CONECT   18   17   19   20   27                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   18   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   12   17   31                                             
CONECT   31   30                                                            
CONECT   32    2                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0252728
HETATM    1  C1  UNL     1       8.130  -0.398   1.225  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.325   0.845   1.211  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.626   1.937   2.153  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.334   0.976   0.350  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.032  -0.117  -0.594  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.681  -0.721  -0.477  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.521   0.224  -0.707  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.683   0.770  -2.121  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.554   1.193   0.255  1.00  0.00           O  
HETATM   10  C9  UNL     1       2.299  -0.632  -0.717  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.033  -1.403   0.536  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.534  -1.746   0.485  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.054  -1.145  -0.790  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.355  -2.171  -1.892  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.992   0.055  -0.943  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.740   1.048   0.127  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.660   1.130   0.655  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.702   0.592  -0.311  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.046   0.799   0.317  1.00  0.00           C  
HETATM   20  C19 UNL     1      -2.959   1.062   1.822  1.00  0.00           C  
HETATM   21  C20 UNL     1      -3.661   2.086  -0.250  1.00  0.00           C  
HETATM   22  C21 UNL     1      -5.061   2.303   0.185  1.00  0.00           C  
HETATM   23  C22 UNL     1      -5.971   1.146  -0.013  1.00  0.00           C  
HETATM   24  O2  UNL     1      -7.173   1.387   0.653  1.00  0.00           O  
HETATM   25  C23 UNL     1      -5.384  -0.187   0.407  1.00  0.00           C  
HETATM   26  C24 UNL     1      -6.156  -1.213  -0.457  1.00  0.00           C  
HETATM   27  C25 UNL     1      -5.738  -0.513   1.822  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.968  -0.318   0.024  1.00  0.00           C  
HETATM   29  C27 UNL     1      -3.371  -1.589   0.560  1.00  0.00           C  
HETATM   30  C28 UNL     1      -2.135  -1.900  -0.183  1.00  0.00           C  
HETATM   31  C29 UNL     1      -1.403  -0.761  -0.830  1.00  0.00           C  
HETATM   32  C30 UNL     1      -1.792  -0.781  -2.322  1.00  0.00           C  
HETATM   33  H1  UNL     1       8.653  -0.552   0.257  1.00  0.00           H  
HETATM   34  H2  UNL     1       8.929  -0.289   1.985  1.00  0.00           H  
HETATM   35  H3  UNL     1       7.487  -1.273   1.501  1.00  0.00           H  
HETATM   36  H4  UNL     1       6.907   2.775   2.047  1.00  0.00           H  
HETATM   37  H5  UNL     1       8.639   2.333   2.036  1.00  0.00           H  
HETATM   38  H6  UNL     1       7.481   1.522   3.190  1.00  0.00           H  
HETATM   39  H7  UNL     1       5.757   1.883   0.340  1.00  0.00           H  
HETATM   40  H8  UNL     1       6.760  -0.956  -0.376  1.00  0.00           H  
HETATM   41  H9  UNL     1       6.295   0.166  -1.646  1.00  0.00           H  
HETATM   42  H10 UNL     1       4.646  -1.562  -1.231  1.00  0.00           H  
HETATM   43  H11 UNL     1       4.611  -1.202   0.531  1.00  0.00           H  
HETATM   44  H12 UNL     1       4.619   1.347  -2.229  1.00  0.00           H  
HETATM   45  H13 UNL     1       3.630  -0.105  -2.803  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.843   1.436  -2.392  1.00  0.00           H  
HETATM   47  H15 UNL     1       3.444   2.108  -0.107  1.00  0.00           H  
HETATM   48  H16 UNL     1       2.482  -1.380  -1.549  1.00  0.00           H  
HETATM   49  H17 UNL     1       2.676  -2.306   0.515  1.00  0.00           H  
HETATM   50  H18 UNL     1       2.290  -0.867   1.467  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.032  -1.444   1.398  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.519  -2.877   0.435  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.891  -1.740  -2.747  1.00  0.00           H  
HETATM   54  H22 UNL     1      -0.594  -2.704  -2.195  1.00  0.00           H  
HETATM   55  H23 UNL     1       1.012  -2.998  -1.515  1.00  0.00           H  
HETATM   56  H24 UNL     1       0.911   0.492  -1.959  1.00  0.00           H  
HETATM   57  H25 UNL     1       1.388   0.908   1.034  1.00  0.00           H  
HETATM   58  H26 UNL     1       1.084   2.042  -0.296  1.00  0.00           H  
HETATM   59  H27 UNL     1      -0.886   2.239   0.727  1.00  0.00           H  
HETATM   60  H28 UNL     1      -0.788   0.771   1.682  1.00  0.00           H  
HETATM   61  H29 UNL     1      -1.596   1.306  -1.190  1.00  0.00           H  
HETATM   62  H30 UNL     1      -4.016   1.309   2.133  1.00  0.00           H  
HETATM   63  H31 UNL     1      -2.612   0.211   2.395  1.00  0.00           H  
HETATM   64  H32 UNL     1      -2.391   1.969   2.061  1.00  0.00           H  
HETATM   65  H33 UNL     1      -3.535   2.158  -1.329  1.00  0.00           H  
HETATM   66  H34 UNL     1      -3.036   2.913   0.196  1.00  0.00           H  
HETATM   67  H35 UNL     1      -5.151   2.735   1.226  1.00  0.00           H  
HETATM   68  H36 UNL     1      -5.462   3.140  -0.465  1.00  0.00           H  
HETATM   69  H37 UNL     1      -6.230   1.112  -1.111  1.00  0.00           H  
HETATM   70  H38 UNL     1      -7.934   1.527   0.041  1.00  0.00           H  
HETATM   71  H39 UNL     1      -6.187  -2.191   0.094  1.00  0.00           H  
HETATM   72  H40 UNL     1      -7.181  -0.878  -0.638  1.00  0.00           H  
HETATM   73  H41 UNL     1      -5.596  -1.424  -1.392  1.00  0.00           H  
HETATM   74  H42 UNL     1      -4.930  -0.879   2.450  1.00  0.00           H  
HETATM   75  H43 UNL     1      -6.227   0.403   2.274  1.00  0.00           H  
HETATM   76  H44 UNL     1      -6.557  -1.290   1.914  1.00  0.00           H  
HETATM   77  H45 UNL     1      -3.966  -0.446  -1.103  1.00  0.00           H  
HETATM   78  H46 UNL     1      -4.155  -2.388   0.396  1.00  0.00           H  
HETATM   79  H47 UNL     1      -3.201  -1.587   1.649  1.00  0.00           H  
HETATM   80  H48 UNL     1      -2.387  -2.668  -0.969  1.00  0.00           H  
HETATM   81  H49 UNL     1      -1.477  -2.489   0.524  1.00  0.00           H  
HETATM   82  H50 UNL     1      -2.447  -1.621  -2.564  1.00  0.00           H  
HETATM   83  H51 UNL     1      -2.249   0.210  -2.625  1.00  0.00           H  
HETATM   84  H52 UNL     1      -0.908  -0.854  -2.986  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4    4
CONECT    3   36   37   38
CONECT    4    5   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8    9   10
CONECT    8   44   45   46
CONECT    9   47
CONECT   10   11   15   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   15   31
CONECT   14   53   54   55
CONECT   15   16   56
CONECT   16   17   57   58
CONECT   17   18   59   60
CONECT   18   19   31   61
CONECT   19   20   21   28
CONECT   20   62   63   64
CONECT   21   22   65   66
CONECT   22   23   67   68
CONECT   23   24   25   69
CONECT   24   70
CONECT   25   26   27   28
CONECT   26   71   72   73
CONECT   27   74   75   76
CONECT   28   29   77
CONECT   29   30   78   79
CONECT   30   31   80   81
CONECT   31   32
CONECT   32   82   83   84
END

HMDB0252728
     RDKit          3D
Ginsenosides
 84 87  0  0  0  0  0  0  0  0999 V2000
    8.1298   -0.3985    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3253    0.8454    1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260    1.9366    2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3337    0.9760    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317   -0.1167   -0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807   -0.7209   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    0.2237   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834    0.7698   -2.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.1926    0.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -0.6317   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326   -1.4035    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   -1.7459    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -1.1450   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549   -2.1710   -1.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917    0.0554   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398    1.0480    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    1.1296    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022    0.5918   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458    0.7988    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587    1.0615    1.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    2.0860   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0612    2.3032    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9709    1.1463   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1725    1.3868    0.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3840   -0.1868    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1556   -1.2130   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7380   -0.5126    1.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685   -0.3180    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711   -1.5890    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352   -1.9000   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028   -0.7614   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -0.7808   -2.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6532   -0.5521    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9287   -0.2895    1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4868   -1.2728    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9074    2.7752    2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6390    2.3332    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4813    1.5218    3.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573    1.8832    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7599   -0.9561   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2947    0.1664   -1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459   -1.5617   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112   -1.2016    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191    1.3466   -2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300   -0.1050   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432    1.4363   -2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    2.1082   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817   -1.3804   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762   -2.3060    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901   -0.8667    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -1.4441    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189   -2.8771    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -1.7397   -2.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -2.7044   -2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124   -2.9983   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109    0.4920   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    0.9078    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836    2.0420   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864    2.2388    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882    0.7706    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5960    1.3060   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0161    1.3086    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119    0.2112    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    1.9689    2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346    2.1585   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    2.9130    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1511    2.7349    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4621    3.1397   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2297    1.1122   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9338    1.5273    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1874   -2.1910    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1813   -0.8783   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5956   -1.4244   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298   -0.8792    2.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2270    0.4026    2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5571   -1.2896    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664   -0.4464   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553   -2.3876    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013   -1.5866    1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   -2.6685   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -2.4892    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -1.6213   -2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489    0.2099   -2.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -0.8541   -2.9861 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
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 15 10  1  0
 31 18  1  0
 31 13  1  0
 28 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 30 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3beta-Dammar-24-ene-3,20-diol	MeSH
Dammarenediol	MeSH

Chemical Formula

C₃₀H₅₂O₂

Average Molecular Weight

444.744

Monoisotopic Molecular Weight

444.396730914

IUPAC Name

14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

Traditional Name

14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)(O)C1CCC2(C)C1CCC1C3(C)CCC(O)C(C)(C)C3CCC21C

InChI Identifier

InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3

InChI Key

NLHQJXWYMZLQJY-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
20-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Steroid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a triterpenoid (CPD-9240 )

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	6.39	ALOGPS
logP	6.84	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	135.64 m³·mol⁻¹	ChemAxon
Polarizability	56.26 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	243.397	30932474
DeepCCS	[M+Na]+	218.624	30932474
AllCCS	[M+H]+	217.4	32859911
AllCCS	[M+H-H2O]+	215.7	32859911
AllCCS	[M+NH4]+	219.0	32859911
AllCCS	[M+Na]+	219.4	32859911
AllCCS	[M-H]-	215.3	32859911
AllCCS	[M+Na-2H]-	217.7	32859911
AllCCS	[M+HCOO]-	220.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ginsenosides	CC(C)=CCCC(C)(O)C1CCC2(C)C1CCC1C3(C)CCC(O)C(C)(C)C3CCC21C	2760.0	Standard polar	33892256
Ginsenosides	CC(C)=CCCC(C)(O)C1CCC2(C)C1CCC1C3(C)CCC(O)C(C)(C)C3CCC21C	3402.8	Standard non polar	33892256
Ginsenosides	CC(C)=CCCC(C)(O)C1CCC2(C)C1CCC1C3(C)CCC(O)C(C)(C)C3CCC21C	3545.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenosides GC-MS (Non-derivatized) - 70eV, Positive	splash10-00or-2255900000-dc778a06c6f924b058a5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenosides GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenosides GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenosides GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenosides GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenosides GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenosides GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenosides GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenosides 10V, Positive-QTOF	splash10-004j-0001900000-c0e755849d29f087f79d	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenosides 20V, Positive-QTOF	splash10-05r1-2039600000-0e5e6e25e5417d7588b9	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenosides 40V, Positive-QTOF	splash10-014r-4096100000-06e235b678582c41fc94	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenosides 10V, Negative-QTOF	splash10-0006-0000900000-d67bc5e12cba4d1c1dd1	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenosides 20V, Negative-QTOF	splash10-002f-0001900000-7a6eb2f48494a0a141e7	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenosides 40V, Negative-QTOF	splash10-0kxr-1029500000-d1ba7132f67cbb0bbd90	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenosides 10V, Positive-QTOF	splash10-0adj-1115900000-aa282b6dbedcd4ae3be5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenosides 20V, Positive-QTOF	splash10-052f-9533200000-09f4d988b97563fafd61	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenosides 40V, Positive-QTOF	splash10-0aru-9441000000-8d5e316db2a38bf7f035	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenosides 10V, Negative-QTOF	splash10-0006-0000900000-3701998aaafee1bdb609	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenosides 20V, Negative-QTOF	splash10-0006-0000900000-3701998aaafee1bdb609	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenosides 40V, Negative-QTOF	splash10-054o-0004900000-b07bec0329930dae7091	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

FDB030803

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

4481461

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 Ginsenosides (HMDB0252728)

MOL for HMDB0252728 (Ginsenosides)

3D MOL for HMDB0252728 (Ginsenosides)

3D SDF for HMDB0252728 (Ginsenosides)

3D-SDF for HMDB0252728 (Ginsenosides)

PDB for HMDB0252728 (Ginsenosides)

3D PDB for HMDB0252728 (Ginsenosides)

SMILES for HMDB0252728 (Ginsenosides)

INCHI for HMDB0252728 (Ginsenosides)

Structure for HMDB0252728 (Ginsenosides)

3D Structure for HMDB0252728 (Ginsenosides)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra