Hmdb loader

Showing metabocard for 1-Octen-3-yl acetate (HMDB0032452)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:52 UTC
Update Date2023-02-21 17:22:10 UTC
HMDB IDHMDB0032452
Secondary Accession Numbers
  • HMDB32452
Metabolite Identification
Common Name1-Octen-3-yl acetate
Description1-Octen-3-yl acetate 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). 1-Octen-3-yl acetate is a fresh, fruity, and green tasting compound. 1-Octen-3-yl acetate has been detected, but not quantified in, several different foods, such as common mushrooms (Agaricus bisporus), fruits, herbs and spices, mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make 1-octen-3-yl acetate a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 1-Octen-3-yl acetate.
Structure
Data?1677000130
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032452 (1-Octen-3-yl acetate)

  Mrv0541 09131200122D          

 12 11  0  0  0  0            999 V2000
    2.9980   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032452 (1-Octen-3-yl acetate)

HMDB0032452
     RDKit          3D
1-Octen-3-yl acetate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.4829   -2.3437   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -1.7522    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958   -0.3457    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452   -0.3366   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.0634    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140   -1.0583   -0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844    0.3513   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201    1.0512    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    0.4282   -0.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148    1.5519    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942    2.4065   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970    1.8653    1.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913   -1.8292   -0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -3.3605    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -2.3325    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860    0.1024    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637    0.6896   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   -0.8298   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -0.7080    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -2.1423    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652   -1.5876   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -1.5466   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524    0.2996   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    0.9319   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    0.4515    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    2.0761    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.1022    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218    3.4273    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6763    1.9924    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484    2.5090   -1.1484 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
  3  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END
Download

3D SDF for HMDB0032452 (1-Octen-3-yl acetate)

  Mrv0541 09131200122D          

 12 11  0  0  0  0            999 V2000
    2.9980   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032452

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(OC(C)=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3

> <INCHI_KEY>
DOJDQRFOTHOBEK-UHFFFAOYSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.141829259700323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
oct-1-en-3-yl acetate

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
2.926601579666666

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.013231226550918

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
49.321299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-octen-3-ol, acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032452 (1-Octen-3-yl acetate)

HMDB0032452
     RDKit          3D
1-Octen-3-yl acetate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.4829   -2.3437   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -1.7522    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958   -0.3457    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452   -0.3366   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.0634    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140   -1.0583   -0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844    0.3513   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201    1.0512    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    0.4282   -0.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148    1.5519    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942    2.4065   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970    1.8653    1.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913   -1.8292   -0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -3.3605    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -2.3325    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860    0.1024    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637    0.6896   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   -0.8298   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -0.7080    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -2.1423    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652   -1.5876   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -1.5466   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524    0.2996   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    0.9319   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    0.4515    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    2.0761    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.1022    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218    3.4273    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6763    1.9924    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484    2.5090   -1.1484 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
  3  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END
Download

PDB for HMDB0032452 (1-Octen-3-yl acetate)

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  O   UNK     0       5.596  -4.771   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.264  -4.771   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.597  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597  -2.461   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931  -1.691   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.931  -4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.265  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.598  -4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.932  -4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.266  -4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.930  -2.461   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    5    7    3                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    2                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
Download

3D PDB for HMDB0032452 (1-Octen-3-yl acetate)

COMPND    HMDB0032452
HETATM    1  C1  UNL     1      -2.483  -2.344  -0.000  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.528  -1.752   0.706  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.096  -0.346   0.435  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.145  -0.337  -0.455  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.289  -1.063   0.204  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.514  -1.058  -0.668  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.984   0.351  -0.965  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.320   1.051   0.360  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.131   0.428  -0.136  1.00  0.00           O  
HETATM   10  C9  UNL     1      -2.615   1.552   0.495  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.694   2.406  -0.044  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.097   1.865   1.604  1.00  0.00           O  
HETATM   13  H1  UNL     1      -2.991  -1.829  -0.806  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.790  -3.360   0.202  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.066  -2.333   1.497  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.786   0.102   1.405  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.464   0.690  -0.664  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.056  -0.830  -1.418  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.507  -0.708   1.228  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.994  -2.142   0.323  1.00  0.00           H  
HETATM   21  H9  UNL     1       3.365  -1.588  -0.214  1.00  0.00           H  
HETATM   22  H10 UNL     1       2.311  -1.547  -1.639  1.00  0.00           H  
HETATM   23  H11 UNL     1       3.952   0.300  -1.511  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.277   0.932  -1.561  1.00  0.00           H  
HETATM   25  H13 UNL     1       4.080   0.452   0.885  1.00  0.00           H  
HETATM   26  H14 UNL     1       3.655   2.076   0.184  1.00  0.00           H  
HETATM   27  H15 UNL     1       2.422   1.102   1.003  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.622   3.427   0.415  1.00  0.00           H  
HETATM   29  H17 UNL     1      -4.676   1.992   0.282  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.648   2.509  -1.148  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4    9   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8   25   26   27
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   28   29   30
END
Download

SMILES for HMDB0032452 (1-Octen-3-yl acetate)

CCCCCC(OC(C)=O)C=C
Download

INCHI for HMDB0032452 (1-Octen-3-yl acetate)

InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3
Download
View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Nameoct-1-en-3-yl acetate
Traditional Name1-octen-3-ol, acetate
CAS Registry Number2442-10-6
SMILES
CCCCCC(OC(C)=O)C=C
InChI Identifier
InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3
InChI KeyDOJDQRFOTHOBEK-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).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point189.00 to 190.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility51.58 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.481 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009962
KNApSAcK IDC00053588
Chemspider ID16205
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Octen-3-yl acetate
METLIN IDNot Available
PubChem Compound17121
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1019271
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .