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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:53:44 UTC

Update Date

2022-03-07 02:55:26 UTC

HMDB ID

HMDB0037646

Secondary Accession Numbers

HMDB37646

Metabolite Identification

Common Name

Ginsenoyne E

Description

Ginsenoyne E belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Ginsenoyne E 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 e a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ginsenoyne E.

Structure

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

HMDB0037646
     RDKit          3D
Ginsenoyne E
 41 41  0  0  0  0  0  0  0  0999 V2000
    6.3988   -1.8807   -2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4481   -1.1987   -1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357    0.1763   -1.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    0.7346   -2.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916    0.8680   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038    1.4343   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    2.0859    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    2.6455    0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591    3.3406    1.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    2.4392    2.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583    1.5939    3.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019    1.0301    2.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142    0.0633    1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932   -1.3725    1.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186   -1.5367    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -1.1912   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5415   -1.3697   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970   -1.0237   -2.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    0.4061   -2.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9727   -1.3891   -2.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6215   -2.9031   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868   -1.6874   -0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192    3.9987    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    4.1068    2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    3.0008    2.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    0.5816    2.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    0.2553    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    0.0070    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410   -2.0084    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049   -1.7147    2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -1.0426    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360   -2.6366    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -0.1187   -0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   -1.8630   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290   -0.7657   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8283   -2.4284   -0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729   -1.1238   -2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057   -1.6942   -2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8842    0.7238   -3.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781    1.0787   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206    0.3782   -2.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 12 10  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
M  END


  Mrv0541 05061309552D          

 19 19  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
    7.2256   -0.0809    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
    6.5112   -0.4934    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
    3.6533   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   -0.9059    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
    2.9388   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822   -0.4934    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
    5.7967   -0.0809    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
    5.7967    0.7441    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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  3  0  0  0  0
 12  9  3  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037646

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC1OC1CC#CC#CC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,16-17H,2-3,5-7,10,13-14H2,1H3

> <INCHI_KEY>
WIONCQLWGYLTME-UHFFFAOYSA-N

> <FORMULA>
C17H22O2

> <MOLECULAR_WEIGHT>
258.3554

> <EXACT_MASS>
258.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.28241188144249

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-one

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
5.279361773999999

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.62310708700919

> <JCHEM_PKA_STRONGEST_BASIC>
-4.20713514225828

> <JCHEM_POLAR_SURFACE_AREA>
29.6

> <JCHEM_REFRACTIVITY>
78.97689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037646
     RDKit          3D
Ginsenoyne E
 41 41  0  0  0  0  0  0  0  0999 V2000
    6.3988   -1.8807   -2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4481   -1.1987   -1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357    0.1763   -1.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    0.7346   -2.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916    0.8680   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038    1.4343   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    2.0859    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    2.6455    0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591    3.3406    1.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    2.4392    2.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583    1.5939    3.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019    1.0301    2.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142    0.0633    1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932   -1.3725    1.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186   -1.5367    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -1.1912   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5415   -1.3697   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970   -1.0237   -2.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    0.4061   -2.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9727   -1.3891   -2.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6215   -2.9031   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868   -1.6874   -0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192    3.9987    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    4.1068    2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    3.0008    2.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    0.5816    2.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    0.2553    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    0.0070    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410   -2.0084    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049   -1.7147    2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -1.0426    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360   -2.6366    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -0.1187   -0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   -1.8630   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290   -0.7657   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8283   -2.4284   -0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729   -1.1238   -2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057   -1.6942   -2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8842    0.7238   -3.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781    1.0787   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206    0.3782   -2.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 12 10  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  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      13.488  -0.151   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.154  -0.921   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.819  -2.461   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.153  -1.691   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.486  -3.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.487  -0.921   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.152  -4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.821  -0.151   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.278  -3.231   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.818  -3.231   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.821   1.389   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.048  -1.897   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   15                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    9   11                                                       
CONECT    9    8   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15    4   12   18                                                  
CONECT   16   13   17   19                                                  
CONECT   17   14   16   19                                                  
CONECT   18   15                                                            
CONECT   19   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0037646
HETATM    1  C1  UNL     1       6.399  -1.881  -2.009  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.448  -1.199  -1.401  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.136   0.176  -1.738  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.816   0.735  -2.660  1.00  0.00           O  
HETATM    5  C4  UNL     1       4.092   0.868  -1.043  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.204   1.434  -0.448  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.174   2.086   0.269  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.293   2.646   0.907  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.259   3.341   1.654  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.644   2.439   2.412  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.058   1.594   3.407  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.802   1.030   2.321  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.014   0.063   1.540  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.493  -1.372   1.710  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.919  -1.537   1.251  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.092  -1.191  -0.206  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.542  -1.370  -0.644  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.697  -1.024  -2.090  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.309   0.406  -2.393  1.00  0.00           C  
HETATM   20  H1  UNL     1       6.973  -1.389  -2.797  1.00  0.00           H  
HETATM   21  H2  UNL     1       6.621  -2.903  -1.750  1.00  0.00           H  
HETATM   22  H3  UNL     1       4.887  -1.687  -0.627  1.00  0.00           H  
HETATM   23  H4  UNL     1      -0.319   3.999   0.937  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.714   4.107   2.355  1.00  0.00           H  
HETATM   25  H6  UNL     1      -1.504   3.001   2.909  1.00  0.00           H  
HETATM   26  H7  UNL     1      -1.754   0.582   2.708  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.038   0.255   0.458  1.00  0.00           H  
HETATM   28  H9  UNL     1       1.077   0.007   1.887  1.00  0.00           H  
HETATM   29  H10 UNL     1       0.141  -2.008   1.074  1.00  0.00           H  
HETATM   30  H11 UNL     1      -0.405  -1.715   2.744  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.661  -1.043   1.897  1.00  0.00           H  
HETATM   32  H13 UNL     1      -2.136  -2.637   1.350  1.00  0.00           H  
HETATM   33  H14 UNL     1      -1.869  -0.119  -0.329  1.00  0.00           H  
HETATM   34  H15 UNL     1      -1.485  -1.863  -0.829  1.00  0.00           H  
HETATM   35  H16 UNL     1      -4.229  -0.766  -0.046  1.00  0.00           H  
HETATM   36  H17 UNL     1      -3.828  -2.428  -0.515  1.00  0.00           H  
HETATM   37  H18 UNL     1      -4.773  -1.124  -2.346  1.00  0.00           H  
HETATM   38  H19 UNL     1      -3.106  -1.694  -2.755  1.00  0.00           H  
HETATM   39  H20 UNL     1      -3.884   0.724  -3.285  1.00  0.00           H  
HETATM   40  H21 UNL     1      -3.478   1.079  -1.533  1.00  0.00           H  
HETATM   41  H22 UNL     1      -2.221   0.378  -2.665  1.00  0.00           H  
CONECT    1    2    2   20   21
CONECT    2    3   22
CONECT    3    4    4    5
CONECT    5    6    6    6
CONECT    6    7
CONECT    7    8    8    8
CONECT    8    9
CONECT    9   10   23   24
CONECT   10   11   12   25
CONECT   11   12
CONECT   12   13   26
CONECT   13   14   27   28
CONECT   14   15   29   30
CONECT   15   16   31   32
CONECT   16   17   33   34
CONECT   17   18   35   36
CONECT   18   19   37   38
CONECT   19   39   40   41
END

HMDB0037646
     RDKit          3D
Ginsenoyne E
 41 41  0  0  0  0  0  0  0  0999 V2000
    6.3988   -1.8807   -2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4481   -1.1987   -1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357    0.1763   -1.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    0.7346   -2.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916    0.8680   -1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038    1.4343   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    2.0859    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    2.6455    0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591    3.3406    1.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    2.4392    2.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583    1.5939    3.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019    1.0301    2.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142    0.0633    1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932   -1.3725    1.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186   -1.5367    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -1.1912   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5415   -1.3697   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970   -1.0237   -2.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    0.4061   -2.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9727   -1.3891   -2.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6215   -2.9031   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868   -1.6874   -0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192    3.9987    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    4.1068    2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    3.0008    2.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    0.5816    2.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    0.2553    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    0.0070    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410   -2.0084    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049   -1.7147    2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -1.0426    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360   -2.6366    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -0.1187   -0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   -1.8630   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290   -0.7657   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8283   -2.4284   -0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729   -1.1238   -2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057   -1.6942   -2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8842    0.7238   -3.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781    1.0787   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206    0.3782   -2.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 12 10  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Oxopanaxydol	HMDB
8-(3-Heptyloxiranyl)-1-octene-4,6-diyn-3-one, 9ci	HMDB
9,10-Epoxy-1-heptadecene-4,6-diyn-3-one	HMDB
Panaquinquecol 3	HMDB
PQ 3	HMDB

Chemical Formula

C₁₇H₂₂O₂

Average Molecular Weight

258.3554

Monoisotopic Molecular Weight

258.161979948

IUPAC Name

8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-one

Traditional Name

8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-one

CAS Registry Number

126146-63-2

SMILES

CCCCCCCC1OC1CC#CC#CC(=O)C=C

InChI Identifier

InChI=1S/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,16-17H,2-3,5-7,10,13-14H2,1H3

InChI Key

WIONCQLWGYLTME-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Enones

Alternative Parents

Substituents

Enone
Acryloyl-group
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxide
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037646)
Cell membrane (HMDB: HMDB0037646)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037646)

Source

Exogenous

Exogenous (HMDB: HMDB0037646)

Food

Food (HMDB: HMDB0037646)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0037646)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037646)

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	3.87 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	0.004 g/L	ALOGPS
logP	4.99	ALOGPS
logP	5.28	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	18.62	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.6 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	78.98 m³·mol⁻¹	ChemAxon
Polarizability	32.28 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	167.613	31661259
DarkChem	[M-H]-	168.416	31661259
DeepCCS	[M+H]+	160.762	30932474
DeepCCS	[M-H]-	157.515	30932474
DeepCCS	[M-2H]-	193.111	30932474
DeepCCS	[M+Na]+	169.248	30932474
AllCCS	[M+H]+	170.0	32859911
AllCCS	[M+H-H2O]+	166.6	32859911
AllCCS	[M+NH4]+	173.2	32859911
AllCCS	[M+Na]+	174.1	32859911
AllCCS	[M-H]-	171.1	32859911
AllCCS	[M+Na-2H]-	171.9	32859911
AllCCS	[M+HCOO]-	173.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.33 minutes	32390414
Predicted by Siyang on May 30, 2022	20.2215 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.06 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	29.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2914.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	660.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	251.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	383.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	501.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	999.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	946.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	83.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1821.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	502.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1888.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	651.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	402.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	662.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	602.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ginsenoyne E	CCCCCCCC1OC1CC#CC#CC(=O)C=C	3136.0	Standard polar	33892256
Ginsenoyne E	CCCCCCCC1OC1CC#CC#CC(=O)C=C	2068.4	Standard non polar	33892256
Ginsenoyne E	CCCCCCCC1OC1CC#CC#CC(=O)C=C	2202.5	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 E GC-MS (Non-derivatized) - 70eV, Positive	splash10-0arc-9720000000-714412e01d1fef483dd8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ginsenoyne E 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 E 10V, Positive-QTOF	splash10-0a4i-0390000000-414aa4d952c92cf60e85	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne E 20V, Positive-QTOF	splash10-0904-5920000000-ba1941aaaee0e99d5f2d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne E 40V, Positive-QTOF	splash10-0k96-9200000000-115de672eb92672c68b4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne E 10V, Negative-QTOF	splash10-0a4i-0390000000-103edf374d546736b138	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne E 20V, Negative-QTOF	splash10-0a4i-3970000000-fe6c5ae1b197cd3c1e66	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne E 40V, Negative-QTOF	splash10-052f-9600000000-ebb49280c8cf33d78721	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne E 10V, Positive-QTOF	splash10-0a4i-2490000000-fcc50cb18ec5c08e05b6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne E 20V, Positive-QTOF	splash10-0296-9440000000-c3416a5003b6d30e8556	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne E 40V, Positive-QTOF	splash10-0nmj-9200000000-a9561918e804996baa41	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne E 10V, Negative-QTOF	splash10-0a4i-0090000000-a46edc9055159ef401d7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne E 20V, Negative-QTOF	splash10-0a4i-2590000000-a33947d5912553d657a3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ginsenoyne E 40V, Negative-QTOF	splash10-03di-9610000000-c8c711fbc48d24a5aa5d	2021-09-24	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

FDB016762

KNApSAcK ID

C00030403

Chemspider ID

4478447

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5320336

PDB ID

Not Available

ChEBI ID

173842

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1862821

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 E (HMDB0037646)

MOL for HMDB0037646 (Ginsenoyne E)

3D MOL for HMDB0037646 (Ginsenoyne E)

3D SDF for HMDB0037646 (Ginsenoyne E)

3D-SDF for HMDB0037646 (Ginsenoyne E)

PDB for HMDB0037646 (Ginsenoyne E)

3D PDB for HMDB0037646 (Ginsenoyne E)

SMILES for HMDB0037646 (Ginsenoyne E)

INCHI for HMDB0037646 (Ginsenoyne E)

Structure for HMDB0037646 (Ginsenoyne E)

3D Structure for HMDB0037646 (Ginsenoyne E)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra