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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:52:11 UTC

Update Date

2022-03-07 02:56:55 UTC

HMDB ID

HMDB0041204

Secondary Accession Numbers

HMDB41204

Metabolite Identification

Common Name

Acetylpanaxydol

Description

Acetylpanaxydol 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). Acetylpanaxydol 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 acetylpanaxydol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Acetylpanaxydol.

Structure

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

HMDB0041204
     RDKit          3D
Acetylpanaxydol
 48 48  0  0  0  0  0  0  0  0999 V2000
   -6.1658   -2.8962    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7654   -2.6075    1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2407   -1.2530    1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479   -0.8416    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -0.5078   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474   -0.1097   -1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826    0.2405   -2.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    0.6784   -3.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    0.1445   -2.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.5077   -3.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277    1.0950   -2.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419    0.7332   -1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815    0.3157   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -0.1512    0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    0.6972    1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3689    1.1718    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509   -0.0447   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6454   -0.8838    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2446   -0.2693    1.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4458    0.5574    2.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5211    1.5744    2.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7116    0.4027    3.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158   -2.1573   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5570   -3.8682   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8283   -3.3643    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250   -1.2051    2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519    0.2006   -4.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    1.7682   -3.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -0.9219   -2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841    2.1729   -2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -0.0045   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    1.6785   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724   -0.4837   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    1.1862    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406   -1.1047    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448   -0.6146    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    0.1592    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    1.6490    1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331    1.8835   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216    1.6450    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833   -0.5825   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425    0.3198   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9474   -1.6527    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5478   -1.4002    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8968   -0.2059    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5041    1.0942    2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6314    2.1448    3.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3446    2.2946    1.7742 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  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  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
  3 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 11  9  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 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 05061312282D          

 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  1  0  0  0  0
  5  2  2  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>
HMDB0041204

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC1OC1CC#CC#CC(OC(C)=O)C=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/h5,17-19H,2,4,6-8,11,14-15H2,1,3H3

> <INCHI_KEY>
TZXIQFAHBPZOMM-UHFFFAOYSA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.4079

> <EXACT_MASS>
302.188194698

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.14309038590619

> <JCHEM_BIOAVAILABILITY>
1

> <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-yl acetate

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
4.953121792333333

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.651587342724188

> <JCHEM_PKA_STRONGEST_BASIC>
-4.208895482197735

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
88.81999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041204
     RDKit          3D
Acetylpanaxydol
 48 48  0  0  0  0  0  0  0  0999 V2000
   -6.1658   -2.8962    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7654   -2.6075    1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2407   -1.2530    1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479   -0.8416    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -0.5078   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474   -0.1097   -1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826    0.2405   -2.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    0.6784   -3.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    0.1445   -2.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.5077   -3.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277    1.0950   -2.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419    0.7332   -1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815    0.3157   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -0.1512    0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    0.6972    1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3689    1.1718    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509   -0.0447   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6454   -0.8838    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2446   -0.2693    1.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4458    0.5574    2.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5211    1.5744    2.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7116    0.4027    3.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158   -2.1573   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5570   -3.8682   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8283   -3.3643    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250   -1.2051    2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519    0.2006   -4.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    1.7682   -3.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -0.9219   -2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841    2.1729   -2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -0.0045   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    1.6785   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724   -0.4837   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    1.1862    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406   -1.1047    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448   -0.6146    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    0.1592    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    1.6490    1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331    1.8835   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216    1.6450    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833   -0.5825   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425    0.3198   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9474   -1.6527    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5478   -1.4002    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8968   -0.2059    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5041    1.0942    2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6314    2.1448    3.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3446    2.2946    1.7742 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  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  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
  3 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 11  9  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 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    HMDB0041204
HETATM    1  C1  UNL     1      -6.166  -2.896   0.097  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.765  -2.607   1.321  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.241  -1.253   1.615  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.248  -0.842   0.589  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.457  -0.508  -0.259  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.547  -0.110  -1.268  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.783   0.241  -2.145  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.879   0.678  -3.211  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.502   0.144  -2.871  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.500   0.508  -3.851  1.00  0.00           O  
HETATM   11  C10 UNL     1       1.528   1.095  -2.563  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.742   0.733  -1.672  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.282   0.316  -0.331  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.247  -0.151   0.672  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.316   0.697   1.180  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.369   1.172   0.265  1.00  0.00           C  
HETATM   17  C16 UNL     1       6.051  -0.045  -0.380  1.00  0.00           C  
HETATM   18  C17 UNL     1       6.645  -0.884   0.714  1.00  0.00           C  
HETATM   19  O2  UNL     1      -6.245  -0.269   1.589  1.00  0.00           O  
HETATM   20  C18 UNL     1      -6.446   0.557   2.681  1.00  0.00           C  
HETATM   21  C19 UNL     1      -7.521   1.574   2.588  1.00  0.00           C  
HETATM   22  O3  UNL     1      -5.712   0.403   3.684  1.00  0.00           O  
HETATM   23  H1  UNL     1      -6.116  -2.157  -0.693  1.00  0.00           H  
HETATM   24  H2  UNL     1      -6.557  -3.868  -0.173  1.00  0.00           H  
HETATM   25  H3  UNL     1      -5.828  -3.364   2.083  1.00  0.00           H  
HETATM   26  H4  UNL     1      -4.725  -1.205   2.593  1.00  0.00           H  
HETATM   27  H5  UNL     1      -1.152   0.201  -4.192  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.846   1.768  -3.277  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.547  -0.922  -2.634  1.00  0.00           H  
HETATM   30  H8  UNL     1       1.284   2.173  -2.592  1.00  0.00           H  
HETATM   31  H9  UNL     1       3.329  -0.005  -2.221  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.333   1.678  -1.601  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.472  -0.484  -0.401  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.661   1.186   0.100  1.00  0.00           H  
HETATM   35  H13 UNL     1       3.741  -1.105   0.260  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.645  -0.615   1.531  1.00  0.00           H  
HETATM   37  H15 UNL     1       4.773   0.159   2.086  1.00  0.00           H  
HETATM   38  H16 UNL     1       3.874   1.649   1.659  1.00  0.00           H  
HETATM   39  H17 UNL     1       5.133   1.883  -0.512  1.00  0.00           H  
HETATM   40  H18 UNL     1       6.222   1.645   0.916  1.00  0.00           H  
HETATM   41  H19 UNL     1       5.283  -0.583  -0.957  1.00  0.00           H  
HETATM   42  H20 UNL     1       6.843   0.320  -1.087  1.00  0.00           H  
HETATM   43  H21 UNL     1       5.947  -1.653   1.084  1.00  0.00           H  
HETATM   44  H22 UNL     1       7.548  -1.400   0.320  1.00  0.00           H  
HETATM   45  H23 UNL     1       6.897  -0.206   1.563  1.00  0.00           H  
HETATM   46  H24 UNL     1      -8.504   1.094   2.393  1.00  0.00           H  
HETATM   47  H25 UNL     1      -7.631   2.145   3.532  1.00  0.00           H  
HETATM   48  H26 UNL     1      -7.345   2.295   1.774  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3   25
CONECT    3    4   19   26
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    7    7
CONECT    7    8
CONECT    8    9   27   28
CONECT    9   10   11   29
CONECT   10   11
CONECT   11   12   30
CONECT   12   13   31   32
CONECT   13   14   33   34
CONECT   14   15   35   36
CONECT   15   16   37   38
CONECT   16   17   39   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

HMDB0041204
     RDKit          3D
Acetylpanaxydol
 48 48  0  0  0  0  0  0  0  0999 V2000
   -6.1658   -2.8962    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7654   -2.6075    1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2407   -1.2530    1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479   -0.8416    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -0.5078   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474   -0.1097   -1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826    0.2405   -2.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    0.6784   -3.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    0.1445   -2.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.5077   -3.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277    1.0950   -2.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419    0.7332   -1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815    0.3157   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -0.1512    0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    0.6972    1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3689    1.1718    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509   -0.0447   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6454   -0.8838    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2446   -0.2693    1.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4458    0.5574    2.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5211    1.5744    2.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7116    0.4027    3.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158   -2.1573   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5570   -3.8682   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8283   -3.3643    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250   -1.2051    2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519    0.2006   -4.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    1.7682   -3.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -0.9219   -2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841    2.1729   -2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -0.0045   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    1.6785   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724   -0.4837   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    1.1862    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406   -1.1047    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448   -0.6146    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    0.1592    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    1.6490    1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331    1.8835   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216    1.6450    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833   -0.5825   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425    0.3198   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9474   -1.6527    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5478   -1.4002    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8968   -0.2059    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5041    1.0942    2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6314    2.1448    3.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3446    2.2946    1.7742 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  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  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
  3 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 11  9  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 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
1-Octene-4,6-diyn-3-ol, 8-(3-heptyloxiranyl)-, acetate	HMDB
3-Acetylpanaxydol	HMDB
8-(3-Heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl acetic acid	Generator

Chemical Formula

C₁₉H₂₆O₃

Average Molecular Weight

302.4079

Monoisotopic Molecular Weight

302.188194698

IUPAC Name

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

Traditional Name

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

CAS Registry Number

121820-32-4

SMILES

CCCCCCCC1OC1CC#CC#CC(OC(C)=O)C=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/h5,17-19H,2,4,6-8,11,14-15H2,1,3H3

InChI Key

TZXIQFAHBPZOMM-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: HMDB0041204)

Cellular substructure

Membrane (HMDB: HMDB0041204)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041204)

Source

Exogenous

Food

Food (HMDB: HMDB0041204)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0041204)

Not Available

Nutrient (HMDB: HMDB0041204)

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
Water Solubility	0.004 g/L	ALOGPS
logP	5.16	ALOGPS
logP	4.95	ChemAxon
logS	-4.9	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	88.82 m³·mol⁻¹	ChemAxon
Polarizability	37.14 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]+	179.324	31661259
DarkChem	[M-H]-	179.416	31661259
DeepCCS	[M+H]+	173.845	30932474
DeepCCS	[M-H]-	171.487	30932474
DeepCCS	[M-2H]-	204.375	30932474
DeepCCS	[M+Na]+	179.938	30932474
AllCCS	[M+H]+	183.1	32859911
AllCCS	[M+H-H2O]+	180.0	32859911
AllCCS	[M+NH4]+	186.0	32859911
AllCCS	[M+Na]+	186.8	32859911
AllCCS	[M-H]-	181.3	32859911
AllCCS	[M+Na-2H]-	182.4	32859911
AllCCS	[M+HCOO]-	183.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acetylpanaxydol	CCCCCCCC1OC1CC#CC#CC(OC(C)=O)C=C	3420.6	Standard polar	33892256
Acetylpanaxydol	CCCCCCCC1OC1CC#CC#CC(OC(C)=O)C=C	2259.2	Standard non polar	33892256
Acetylpanaxydol	CCCCCCCC1OC1CC#CC#CC(OC(C)=O)C=C	2317.8	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 - Acetylpanaxydol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9720000000-edb9be6e7b908606a0f4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetylpanaxydol 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 - Acetylpanaxydol 10V, Positive-QTOF	splash10-0w29-2598000000-49d6ed0063727e405862	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylpanaxydol 20V, Positive-QTOF	splash10-03di-6930000000-ad54d5797fc5ddacc342	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylpanaxydol 40V, Positive-QTOF	splash10-0k96-9400000000-181cd6aaeed722c7cf59	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylpanaxydol 10V, Negative-QTOF	splash10-0udi-2269000000-aabb0fcbf8ec48174e96	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylpanaxydol 20V, Negative-QTOF	splash10-0a4i-6973000000-d93c096432cc165c8193	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylpanaxydol 40V, Negative-QTOF	splash10-0a4l-7910000000-8e0b95019fba8248e76c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylpanaxydol 10V, Negative-QTOF	splash10-0a4i-9013000000-d05fb597a4bfc3e3c17a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylpanaxydol 20V, Negative-QTOF	splash10-0a4i-6892000000-1f67e0990daa33638aa6	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylpanaxydol 40V, Negative-QTOF	splash10-0a4l-9100000000-f5cbf90a55d4489d047d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylpanaxydol 10V, Positive-QTOF	splash10-0udi-1498000000-19f8db728f1578c5c9a0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylpanaxydol 20V, Positive-QTOF	splash10-0udr-4953000000-1ed7f72c34752dccea1b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetylpanaxydol 40V, Positive-QTOF	splash10-004l-9400000000-33b41abf53574999ecad	2021-09-25	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

FDB021103

KNApSAcK ID

C00055125

Chemspider ID

114687

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129509

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

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

Showing metabocard for Acetylpanaxydol (HMDB0041204)

MOL for HMDB0041204 (Acetylpanaxydol)

3D MOL for HMDB0041204 (Acetylpanaxydol)

3D SDF for HMDB0041204 (Acetylpanaxydol)

3D-SDF for HMDB0041204 (Acetylpanaxydol)

PDB for HMDB0041204 (Acetylpanaxydol)

3D PDB for HMDB0041204 (Acetylpanaxydol)

SMILES for HMDB0041204 (Acetylpanaxydol)

INCHI for HMDB0041204 (Acetylpanaxydol)

Structure for HMDB0041204 (Acetylpanaxydol)

3D Structure for HMDB0041204 (Acetylpanaxydol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra