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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:04:13 UTC

Update Date

2022-03-07 02:56:15 UTC

HMDB ID

HMDB0039568

Secondary Accession Numbers

HMDB39568

Metabolite Identification

Common Name

Ginsenoyne H

Description

Ginsenoyne H belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Ginsenoyne H has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make ginsenoyne H a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ginsenoyne H.

Structure

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

HMDB0039568
     RDKit          3D
Ginsenoyne H
 48 48  0  0  0  0  0  0  0  0999 V2000
    5.9615   -2.4805   -2.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7269   -1.1916   -2.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3535   -0.4453   -1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094    0.1500   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4267    1.0989   -0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790    1.7128   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    0.7302    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596    1.5246    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    2.2734    2.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    1.0948    2.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669    1.4985    3.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988    1.0711    2.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    0.7408    2.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3507    0.3720    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3867    0.0781    1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6425   -0.2573    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0807    0.9208   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0194    1.2217   -1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4280   -1.3691   -0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2023   -2.5141   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9635   -3.7119   -0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1084   -2.5032    0.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052   -3.0497   -3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -2.9681   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0509   -0.7164   -2.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9548   -1.1629   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    0.3930   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171   -0.6523    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507    0.7320    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    0.6755   -1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0963    1.9499   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340    2.2296    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730    2.5037   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164    0.1293   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    0.0266    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245    2.0234    0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    0.2880    3.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436    2.5881    3.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115    0.9773    4.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4845   -0.3931    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0023    0.6731   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2523    1.7735    0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144    0.3236   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197    1.9540   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5391    1.7363   -2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5889   -4.5433   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1274   -3.4955   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118   -4.0102   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 10  8  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
M  END


  Mrv0541 05061311142D          

 22 22  0  0  0  0            999 V2000
   -4.3164   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -7.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -7.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  3  0  0  0  0
 13 10  3  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 17  5  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039568

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(OC(C)=O)C#CC#CCC1OC1CCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h4,17-19H,1,5-8,11,14-15H2,2-3H3

> <INCHI_KEY>
DFNOHNMHWQVJHX-UHFFFAOYSA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.4079

> <EXACT_MASS>
302.188194698

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.90304467359103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[3-(hept-6-en-1-yl)oxiran-2-yl]octa-4,6-diyn-3-yl acetate

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
4.797214332333333

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.653331598394953

> <JCHEM_PKA_STRONGEST_BASIC>
-4.208879142387617

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
88.97399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[3-(hept-6-en-1-yl)oxiran-2-yl]octa-4,6-diyn-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039568
     RDKit          3D
Ginsenoyne H
 48 48  0  0  0  0  0  0  0  0999 V2000
    5.9615   -2.4805   -2.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7269   -1.1916   -2.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3535   -0.4453   -1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094    0.1500   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4267    1.0989   -0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790    1.7128   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    0.7302    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596    1.5246    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    2.2734    2.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    1.0948    2.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669    1.4985    3.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988    1.0711    2.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    0.7408    2.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3507    0.3720    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3867    0.0781    1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6425   -0.2573    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0807    0.9208   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0194    1.2217   -1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4280   -1.3691   -0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2023   -2.5141   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9635   -3.7119   -0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1084   -2.5032    0.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052   -3.0497   -3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -2.9681   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0509   -0.7164   -2.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9548   -1.1629   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    0.3930   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171   -0.6523    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507    0.7320    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    0.6755   -1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0963    1.9499   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340    2.2296    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730    2.5037   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164    0.1293   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    0.0266    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245    2.0234    0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    0.2880    3.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436    2.5881    3.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115    0.9773    4.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4845   -0.3931    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0023    0.6731   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2523    1.7735    0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144    0.3236   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197    1.9540   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5391    1.7363   -2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5889   -4.5433   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1274   -3.4955   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118   -4.0102   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 10  8  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -8.057  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.485 -11.701   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.819 -14.781   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.818 -12.471   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.152  -7.081   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.152  -8.621   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.152  -5.541   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.152 -10.161   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.152  -4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.486 -14.011   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.152 -11.701   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.278  -3.231   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.818  -3.231   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.152 -14.781   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.486 -12.471   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.048  -1.897   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   16                                                            
CONECT    4    1    6                                                       
CONECT    5    2   17                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   11                                                       
CONECT    9   10   12                                                       
CONECT   10    9   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   17                                                       
CONECT   14   11   18                                                       
CONECT   15   12   19                                                       
CONECT   16    3   20   21                                                  
CONECT   17    5   13   21                                                  
CONECT   18   14   19   22                                                  
CONECT   19   15   18   22                                                  
CONECT   20   16                                                            
CONECT   21   16   17                                                       
CONECT   22   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0039568
HETATM    1  C1  UNL     1       5.962  -2.481  -2.411  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.727  -1.192  -2.251  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.354  -0.445  -1.149  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.309   0.150  -0.233  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.427   1.099  -0.997  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.379   1.713  -0.116  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.456   0.730   0.523  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.460   1.525   1.378  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.137   2.273   2.382  1.00  0.00           O  
HETATM   10  C9  UNL     1       1.278   1.095   2.728  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.167   1.498   3.631  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.099   1.071   2.995  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.135   0.741   2.467  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.351   0.372   1.832  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.387   0.078   1.285  1.00  0.00           C  
HETATM   16  C15 UNL     1      -5.642  -0.257   0.613  1.00  0.00           C  
HETATM   17  C16 UNL     1      -6.081   0.921  -0.263  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.019   1.222  -1.310  1.00  0.00           C  
HETATM   19  O2  UNL     1      -5.428  -1.369  -0.196  1.00  0.00           O  
HETATM   20  C18 UNL     1      -6.202  -2.514  -0.078  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.963  -3.712  -0.957  1.00  0.00           C  
HETATM   22  O3  UNL     1      -7.108  -2.503   0.794  1.00  0.00           O  
HETATM   23  H1  UNL     1       5.505  -3.050  -3.223  1.00  0.00           H  
HETATM   24  H2  UNL     1       6.635  -2.968  -1.696  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.051  -0.716  -2.977  1.00  0.00           H  
HETATM   26  H4  UNL     1       6.955  -1.163  -0.541  1.00  0.00           H  
HETATM   27  H5  UNL     1       6.997   0.393  -1.516  1.00  0.00           H  
HETATM   28  H6  UNL     1       4.717  -0.652   0.259  1.00  0.00           H  
HETATM   29  H7  UNL     1       5.851   0.732   0.544  1.00  0.00           H  
HETATM   30  H8  UNL     1       4.027   0.676  -1.924  1.00  0.00           H  
HETATM   31  H9  UNL     1       5.096   1.950  -1.319  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.934   2.230   0.720  1.00  0.00           H  
HETATM   33  H11 UNL     1       2.873   2.504  -0.672  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.916   0.129  -0.238  1.00  0.00           H  
HETATM   35  H13 UNL     1       3.017   0.027   1.146  1.00  0.00           H  
HETATM   36  H14 UNL     1       0.625   2.023   0.849  1.00  0.00           H  
HETATM   37  H15 UNL     1       1.947   0.288   3.133  1.00  0.00           H  
HETATM   38  H16 UNL     1       0.144   2.588   3.866  1.00  0.00           H  
HETATM   39  H17 UNL     1       0.212   0.977   4.609  1.00  0.00           H  
HETATM   40  H18 UNL     1      -6.485  -0.393   1.344  1.00  0.00           H  
HETATM   41  H19 UNL     1      -7.002   0.673  -0.822  1.00  0.00           H  
HETATM   42  H20 UNL     1      -6.252   1.774   0.404  1.00  0.00           H  
HETATM   43  H21 UNL     1      -4.514   0.324  -1.679  1.00  0.00           H  
HETATM   44  H22 UNL     1      -4.320   1.954  -0.857  1.00  0.00           H  
HETATM   45  H23 UNL     1      -5.539   1.736  -2.170  1.00  0.00           H  
HETATM   46  H24 UNL     1      -6.589  -4.543  -0.571  1.00  0.00           H  
HETATM   47  H25 UNL     1      -6.127  -3.495  -2.012  1.00  0.00           H  
HETATM   48  H26 UNL     1      -4.912  -4.010  -0.776  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   10   36
CONECT    9   10
CONECT   10   11   37
CONECT   11   12   38   39
CONECT   12   13   13   13
CONECT   13   14
CONECT   14   15   15   15
CONECT   15   16
CONECT   16   17   19   40
CONECT   17   18   41   42
CONECT   18   43   44   45
CONECT   19   20
CONECT   20   21   22   22
CONECT   21   46   47   48
END

HMDB0039568
     RDKit          3D
Ginsenoyne H
 48 48  0  0  0  0  0  0  0  0999 V2000
    5.9615   -2.4805   -2.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7269   -1.1916   -2.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3535   -0.4453   -1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094    0.1500   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4267    1.0989   -0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790    1.7128   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    0.7302    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596    1.5246    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    2.2734    2.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    1.0948    2.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669    1.4985    3.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988    1.0711    2.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350    0.7408    2.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3507    0.3720    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3867    0.0781    1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6425   -0.2573    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0807    0.9208   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0194    1.2217   -1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4280   -1.3691   -0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2023   -2.5141   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9635   -3.7119   -0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1084   -2.5032    0.7941 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052   -3.0497   -3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -2.9681   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0509   -0.7164   -2.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9548   -1.1629   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    0.3930   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171   -0.6523    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507    0.7320    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    0.6755   -1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0963    1.9499   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340    2.2296    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730    2.5037   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164    0.1293   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    0.0266    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245    2.0234    0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    0.2880    3.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436    2.5881    3.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115    0.9773    4.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4845   -0.3931    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0023    0.6731   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2523    1.7735    0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144    0.3236   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197    1.9540   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5391    1.7363   -2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5889   -4.5433   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1274   -3.4955   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118   -4.0102   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 10  8  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-[3-(Hept-6-en-1-yl)oxiran-2-yl]octa-4,6-diyn-3-yl acetic acid	HMDB

Chemical Formula

C₁₉H₂₆O₃

Average Molecular Weight

302.4079

Monoisotopic Molecular Weight

302.188194698

IUPAC Name

8-[3-(hept-6-en-1-yl)oxiran-2-yl]octa-4,6-diyn-3-yl acetate

Traditional Name

8-[3-(hept-6-en-1-yl)oxiran-2-yl]octa-4,6-diyn-3-yl acetate

CAS Registry Number

142465-54-1

SMILES

CCC(OC(C)=O)C#CC#CCC1OC1CCCCCC=C

InChI Identifier

InChI=1S/C19H26O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h4,17-19H,1,5-8,11,14-15H2,2-3H3

InChI Key

DFNOHNMHWQVJHX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039568)

Cellular substructure

Membrane (HMDB: HMDB0039568)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039568)

Source

Exogenous

Food

Food (HMDB: HMDB0039568)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0039568)

Not Available

Nutrient (HMDB: HMDB0039568)

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	0.19 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0051 g/L	ALOGPS
logP	5.03	ALOGPS
logP	4.8	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	18.65	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.83 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	88.97 m³·mol⁻¹	ChemAxon
Polarizability	36.9 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	179.72	31661259
DarkChem	[M-H]-	178.124	31661259
DeepCCS	[M+H]+	168.952	30932474
DeepCCS	[M-H]-	166.594	30932474
DeepCCS	[M-2H]-	199.649	30932474
DeepCCS	[M+Na]+	175.045	30932474
AllCCS	[M+H]+	183.2	32859911
AllCCS	[M+H-H2O]+	180.1	32859911
AllCCS	[M+NH4]+	186.0	32859911
AllCCS	[M+Na]+	186.9	32859911
AllCCS	[M-H]-	181.2	32859911
AllCCS	[M+Na-2H]-	182.3	32859911
AllCCS	[M+HCOO]-	183.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ginsenoyne H	CCC(OC(C)=O)C#CC#CCC1OC1CCCCCC=C	3398.7	Standard polar	33892256
Ginsenoyne H	CCC(OC(C)=O)C#CC#CCC1OC1CCCCCC=C	2288.0	Standard non polar	33892256
Ginsenoyne H	CCC(OC(C)=O)C#CC#CCC1OC1CCCCCC=C	2296.2	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 - Ginsenoyne H GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9550000000-f75edb42552c16a47a9a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoyne H GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Ginsenoyne H 10V, Positive-QTOF	splash10-0udi-1698000000-5830fa1e59a2e7fdb6c4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne H 20V, Positive-QTOF	splash10-08fr-3930000000-10a2c0c683f64de7944e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne H 40V, Positive-QTOF	splash10-0zfu-9700000000-231a2040e146130f5c69	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne H 10V, Negative-QTOF	splash10-0udi-2569000000-f0046f7c7c8967a44bdd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne H 20V, Negative-QTOF	splash10-0pb9-5972000000-478fb8deea741e4c4e02	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne H 40V, Negative-QTOF	splash10-0btc-7900000000-40c6635de905744ecad7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne H 10V, Positive-QTOF	splash10-0udi-5696000000-bd37e315b9bab5ecd6eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne H 20V, Positive-QTOF	splash10-052o-8891000000-d93b7bfc01c679443d44	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne H 40V, Positive-QTOF	splash10-0a6u-9600000000-37e18625fde9cae9663d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne H 10V, Negative-QTOF	splash10-0zfr-6069000000-e311f9ffb75c2dd01d64	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne H 20V, Negative-QTOF	splash10-0a4i-9572000000-a9e79668d38ed8fb32c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne H 40V, Negative-QTOF	splash10-0a4l-9210000000-dba1e7ab5d742702d40f	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019189

KNApSAcK ID

Not Available

Chemspider ID

35014822

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15725814

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1878451

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Ginsenoyne H (HMDB0039568)

MOL for HMDB0039568 (Ginsenoyne H)

3D MOL for HMDB0039568 (Ginsenoyne H)

3D SDF for HMDB0039568 (Ginsenoyne H)

3D-SDF for HMDB0039568 (Ginsenoyne H)

PDB for HMDB0039568 (Ginsenoyne H)

3D PDB for HMDB0039568 (Ginsenoyne H)

SMILES for HMDB0039568 (Ginsenoyne H)

INCHI for HMDB0039568 (Ginsenoyne H)

Structure for HMDB0039568 (Ginsenoyne H)

3D Structure for HMDB0039568 (Ginsenoyne H)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra