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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:53 UTC

Update Date

2023-02-21 17:21:51 UTC

HMDB ID

HMDB0032275

Secondary Accession Numbers

HMDB32275

Metabolite Identification

Common Name

Ethyl 3-octenoate

Description

Ethyl 3-octenoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Ethyl 3-octenoate.

Structure

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

HMDB0032275
     RDKit          3D
Ethyl 3-octenoate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.8107   -0.7235    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615    0.3944   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486    0.6110   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327   -0.6650   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -0.5009   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    0.6465    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.9819    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304   -0.0164    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1293   -1.2025   -0.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.3651    0.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304   -0.5450    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9101    0.1792    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040   -0.5886    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553   -1.6875    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246   -0.7441    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8447    1.3167   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388    0.1702   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691    1.4493   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247    0.9244    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350   -1.4495    0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818   -1.0057   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066   -1.3526   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303    1.4737    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676    1.9541   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    1.2869    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689   -0.9446   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729   -1.3912    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7128   -0.5945    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1671    0.9086   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506    0.7496    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END

HMDB0032275
     RDKit          3D
Ethyl 3-octenoate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.8107   -0.7235    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615    0.3944   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486    0.6110   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327   -0.6650   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -0.5009   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    0.6465    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.9819    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304   -0.0164    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1293   -1.2025   -0.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.3651    0.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304   -0.5450    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9101    0.1792    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040   -0.5886    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553   -1.6875    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246   -0.7441    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8447    1.3167   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388    0.1702   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691    1.4493   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247    0.9244    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350   -1.4495    0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818   -1.0057   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066   -1.3526   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303    1.4737    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676    1.9541   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    1.2869    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689   -0.9446   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729   -1.3912    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7128   -0.5945    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1671    0.9086   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506    0.7496    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  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      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   12                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12    4   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0032275
HETATM    1  C1  UNL     1      -4.811  -0.724   0.441  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.362   0.394  -0.477  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.849   0.611  -0.254  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.133  -0.665  -0.581  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.671  -0.501  -0.384  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.183   0.647   0.021  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.208   0.982   0.265  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.230  -0.016   0.057  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.129  -1.203  -0.322  1.00  0.00           O  
HETATM   10  O2  UNL     1       3.572   0.365   0.310  1.00  0.00           O  
HETATM   11  C9  UNL     1       4.630  -0.545   0.133  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.910   0.179   0.486  1.00  0.00           C  
HETATM   13  H1  UNL     1      -4.404  -0.589   1.447  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.455  -1.687   0.018  1.00  0.00           H  
HETATM   15  H3  UNL     1      -5.925  -0.744   0.456  1.00  0.00           H  
HETATM   16  H4  UNL     1      -4.845   1.317  -0.151  1.00  0.00           H  
HETATM   17  H5  UNL     1      -4.539   0.170  -1.529  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.569   1.449  -0.902  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.725   0.924   0.796  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.435  -1.449   0.176  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.382  -1.006  -1.607  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.007  -1.353  -0.581  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.930   1.474   0.202  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.468   1.954  -0.284  1.00  0.00           H  
HETATM   25  H13 UNL     1       1.288   1.287   1.365  1.00  0.00           H  
HETATM   26  H14 UNL     1       4.669  -0.945  -0.905  1.00  0.00           H  
HETATM   27  H15 UNL     1       4.473  -1.391   0.825  1.00  0.00           H  
HETATM   28  H16 UNL     1       6.713  -0.595   0.582  1.00  0.00           H  
HETATM   29  H17 UNL     1       6.167   0.909  -0.315  1.00  0.00           H  
HETATM   30  H18 UNL     1       5.751   0.750   1.407  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6    6   22
CONECT    6    7   23
CONECT    7    8   24   25
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   26   27
CONECT   12   28   29   30
END

HMDB0032275
     RDKit          3D
Ethyl 3-octenoate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.8107   -0.7235    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615    0.3944   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486    0.6110   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327   -0.6650   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -0.5009   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    0.6465    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.9819    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304   -0.0164    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1293   -1.2025   -0.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.3651    0.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304   -0.5450    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9101    0.1792    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040   -0.5886    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553   -1.6875    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246   -0.7441    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8447    1.3167   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388    0.1702   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691    1.4493   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247    0.9244    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4350   -1.4495    0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818   -1.0057   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066   -1.3526   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303    1.4737    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676    1.9541   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    1.2869    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689   -0.9446   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729   -1.3912    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7128   -0.5945    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1671    0.9086   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506    0.7496    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl 3-octenoic acid	Generator
Ethyl (3E)-3-octenoate	HMDB
Ethyl oct-3-enoate	HMDB
Ethyl 3E-octenoic acid	Generator

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

ethyl (3E)-oct-3-enoate

Traditional Name

ethyl (3E)-oct-3-enoate

CAS Registry Number

1117-65-3

SMILES

CCCC\C=C\CC(=O)OCC

InChI Identifier

InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h7-8H,3-6,9H2,1-2H3/b8-7+

InChI Key

BCMYNNIPTQUKAC-BQYQJAHWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010522 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0032275)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032275)

Source

Endogenous

Endogenous (HMDB: HMDB0032275)

Animal

Animal (HMDB: HMDB0032275)

Exogenous

Food

Food (HMDB: HMDB0032275)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032275)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032275)

Lipid metabolism pathway (HMDB: HMDB0032275)

Cellular process

Cell signaling (HMDB: HMDB0032275)

Biochemical process

Lipid transport (HMDB: HMDB0032275)

Role

Biological role

Energy source (HMDB: HMDB0032275)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032275)

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	0.17 g/L	ALOGPS
logP	3.47	ALOGPS
logP	2.84	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	50.91 m³·mol⁻¹	ChemAxon
Polarizability	20.44 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	143.344	31661259
DarkChem	[M-H]-	140.647	31661259
DeepCCS	[M+H]+	140.869	30932474
DeepCCS	[M-H]-	138.366	30932474
DeepCCS	[M-2H]-	174.989	30932474
DeepCCS	[M+Na]+	150.101	30932474
AllCCS	[M+H]+	143.1	32859911
AllCCS	[M+H-H2O]+	139.2	32859911
AllCCS	[M+NH4]+	146.7	32859911
AllCCS	[M+Na]+	147.7	32859911
AllCCS	[M-H]-	144.8	32859911
AllCCS	[M+Na-2H]-	146.6	32859911
AllCCS	[M+HCOO]-	148.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl 3-octenoate	CCCC\C=C\CC(=O)OCC	1459.2	Standard polar	33892256
Ethyl 3-octenoate	CCCC\C=C\CC(=O)OCC	1165.0	Standard non polar	33892256
Ethyl 3-octenoate	CCCC\C=C\CC(=O)OCC	1222.6	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 - Ethyl 3-octenoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00mk-9100000000-672f772d8b54130ee3fe	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 3-octenoate 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 - Ethyl 3-octenoate 10V, Positive-QTOF	splash10-00di-1900000000-068674c61b6ce36d3e70	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-octenoate 20V, Positive-QTOF	splash10-0092-9600000000-ccd42a682fafa9ce3855	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-octenoate 40V, Positive-QTOF	splash10-052o-9000000000-6772cb84c55733f8372f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-octenoate 10V, Negative-QTOF	splash10-01b9-1900000000-d2262a94d2e36ad7debf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-octenoate 20V, Negative-QTOF	splash10-00xs-4900000000-02fd81a9f7e577b95aa4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-octenoate 40V, Negative-QTOF	splash10-0005-9200000000-9184cd5e05da76a72c85	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-octenoate 10V, Positive-QTOF	splash10-0002-9100000000-6bddadda5eded5afdbd0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-octenoate 20V, Positive-QTOF	splash10-05mk-9000000000-d44a8525523897004e97	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-octenoate 40V, Positive-QTOF	splash10-0a4i-9000000000-334709e5f2347984797f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-octenoate 10V, Negative-QTOF	splash10-00di-0900000000-af12a5356b7df3e44545	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-octenoate 20V, Negative-QTOF	splash10-0a4i-0900000000-1ba654b7636cc5764eea	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 3-octenoate 40V, Negative-QTOF	splash10-0006-9100000000-7905138794dad80dde3e	2021-09-23	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB009404

KNApSAcK ID

Not Available

Chemspider ID

4516553

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5364397

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). EAFUS: Everything Added to Food in the United States.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Ethyl 3-octenoate (HMDB0032275)

MOL for HMDB0032275 (Ethyl 3-octenoate)

3D MOL for HMDB0032275 (Ethyl 3-octenoate)

3D SDF for HMDB0032275 (Ethyl 3-octenoate)

3D-SDF for HMDB0032275 (Ethyl 3-octenoate)

PDB for HMDB0032275 (Ethyl 3-octenoate)

3D PDB for HMDB0032275 (Ethyl 3-octenoate)

SMILES for HMDB0032275 (Ethyl 3-octenoate)

INCHI for HMDB0032275 (Ethyl 3-octenoate)

Structure for HMDB0032275 (Ethyl 3-octenoate)

3D Structure for HMDB0032275 (Ethyl 3-octenoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra