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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:56 UTC

Update Date

2023-02-21 17:18:42 UTC

HMDB ID

HMDB0029358

Secondary Accession Numbers

HMDB29358

Metabolite Identification

Common Name

5Z-Octenyl acetate

Description

5Z-Octenyl acetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a significant number of articles have been published on 5Z-Octenyl acetate.

Structure

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

HMDB0029358
     RDKit          3D
5Z-Octenyl acetate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.6467    0.1691   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035    0.3505   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    1.4956   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192    1.3010   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993    0.0209   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.1122    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -1.1864    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292   -1.5766   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974   -0.6580   -0.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655   -0.3105    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065    0.6693   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139   -0.8733    1.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4262   -0.5007   -0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -0.3448   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147    1.1514   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429   -0.5602    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    0.7119    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436    2.5233   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142    2.1925   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -0.8572   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -0.1228   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    0.2231    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232    0.9480    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2405    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -1.9818    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -1.7505   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627   -2.5926   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    0.1745   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3904    1.0341    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160    1.4785   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  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
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 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

HMDB0029358
     RDKit          3D
5Z-Octenyl acetate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.6467    0.1691   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035    0.3505   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    1.4956   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192    1.3010   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993    0.0209   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.1122    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -1.1864    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292   -1.5766   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974   -0.6580   -0.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655   -0.3105    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065    0.6693   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139   -0.8733    1.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4262   -0.5007   -0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -0.3448   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147    1.1514   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429   -0.5602    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    0.7119    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436    2.5233   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142    2.1925   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -0.8572   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -0.1228   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    0.2231    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232    0.9480    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2405    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -1.9818    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -1.7505   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627   -2.5926   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    0.1745   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3904    1.0341    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160    1.4785   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  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
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 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

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      -8.415   0.413   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.081  -0.357   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.081  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.747  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.921  -1.897   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   10                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   12                                                       
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0029358
HETATM    1  C1  UNL     1      -4.647   0.169  -1.143  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.603   0.351  -0.048  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.710   1.496  -0.338  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.419   1.301  -0.478  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.699   0.021  -0.381  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.335   0.112   0.758  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.078  -1.186   0.873  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.829  -1.577  -0.369  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.797  -0.658  -0.768  1.00  0.00           O  
HETATM   10  C9  UNL     1       3.866  -0.311   0.044  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.906   0.669  -0.370  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.914  -0.873   1.169  1.00  0.00           O  
HETATM   13  H1  UNL     1      -5.426  -0.501  -0.713  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.228  -0.345  -2.025  1.00  0.00           H  
HETATM   15  H3  UNL     1      -5.015   1.151  -1.438  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.143  -0.560   0.288  1.00  0.00           H  
HETATM   17  H5  UNL     1      -4.228   0.712   0.840  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.144   2.523  -0.434  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.814   2.193  -0.691  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.298  -0.857  -0.136  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.089  -0.123  -1.307  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.272   0.223   1.680  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.023   0.948   0.574  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.690  -1.241   1.778  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.284  -1.982   1.009  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.124  -1.751  -1.202  1.00  0.00           H  
HETATM   27  H15 UNL     1       2.263  -2.593  -0.150  1.00  0.00           H  
HETATM   28  H16 UNL     1       5.720   0.175  -0.956  1.00  0.00           H  
HETATM   29  H17 UNL     1       5.390   1.034   0.569  1.00  0.00           H  
HETATM   30  H18 UNL     1       4.516   1.478  -0.997  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4    4   18
CONECT    4    5   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9   26   27
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   28   29   30
END

HMDB0029358
     RDKit          3D
5Z-Octenyl acetate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.6467    0.1691   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035    0.3505   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    1.4956   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192    1.3010   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993    0.0209   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.1122    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -1.1864    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292   -1.5766   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974   -0.6580   -0.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655   -0.3105    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065    0.6693   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139   -0.8733    1.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4262   -0.5007   -0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -0.3448   -2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147    1.1514   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429   -0.5602    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    0.7119    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436    2.5233   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142    2.1925   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -0.8572   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -0.1228   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    0.2231    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232    0.9480    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2405    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -1.9818    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -1.7505   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627   -2.5926   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    0.1745   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3904    1.0341    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160    1.4785   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  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
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 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

View in JSmol View Stereo Labels

Synonyms

Value	Source
5Z-Octenyl acetic acid	Generator
(5Z)-Oct-5-en-1-yl acetic acid	Generator

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

(5Z)-oct-5-en-1-yl acetate

Traditional Name

(5Z)-oct-5-en-1-yl acetate

CAS Registry Number

71978-00-2

SMILES

CC\C=C/CCCCOC(C)=O

InChI Identifier

InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h4-5H,3,6-9H2,1-2H3/b5-4-

InChI Key

NBYQSRDPBAVRDT-PLNGDYQASA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol 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

Not Available

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0029358)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029358)

Source

Endogenous

Endogenous (HMDB: HMDB0029358)

Plant

Plant (HMDB: HMDB0029358)

Animal

Animal (HMDB: HMDB0029358)

Exogenous

Food

Food (HMDB: HMDB0029358)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0029358)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0029358)

Cellular process

Cell signaling (HMDB: HMDB0029358)

Biochemical process

Lipid transport (HMDB: HMDB0029358)

Role

Biological role

Energy storage (HMDB: HMDB0029358)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029358)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	226.00 to 227.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	52.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.499 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	3.66	ALOGPS
logP	2.66	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-7	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	50.81 m³·mol⁻¹	ChemAxon
Polarizability	20.6 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]+	141.703	31661259
DarkChem	[M-H]-	139.711	31661259
DeepCCS	[M+H]+	145.688	30932474
DeepCCS	[M-H]-	142.052	30932474
DeepCCS	[M-2H]-	179.316	30932474
DeepCCS	[M+Na]+	154.795	30932474
AllCCS	[M+H]+	142.5	32859911
AllCCS	[M+H-H2O]+	138.6	32859911
AllCCS	[M+NH4]+	146.2	32859911
AllCCS	[M+Na]+	147.2	32859911
AllCCS	[M-H]-	144.7	32859911
AllCCS	[M+Na-2H]-	146.5	32859911
AllCCS	[M+HCOO]-	148.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5Z-Octenyl acetate	CC\C=C/CCCCOC(C)=O	1547.6	Standard polar	33892256
5Z-Octenyl acetate	CC\C=C/CCCCOC(C)=O	1195.2	Standard non polar	33892256
5Z-Octenyl acetate	CC\C=C/CCCCOC(C)=O	1232.1	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 - 5Z-Octenyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-413f6feb4cc57e6b347a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5Z-Octenyl acetate 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 - 5Z-Octenyl acetate 10V, Positive-QTOF	splash10-00di-0900000000-523c376b832917b1c06c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z-Octenyl acetate 20V, Positive-QTOF	splash10-03di-5900000000-dc5980517e5ac1d690b3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z-Octenyl acetate 40V, Positive-QTOF	splash10-0006-9000000000-b743eed28da5a26b168f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z-Octenyl acetate 10V, Negative-QTOF	splash10-014i-4900000000-feae67496911ec089d2d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z-Octenyl acetate 20V, Negative-QTOF	splash10-0a4i-9300000000-52832979fb4708d2aa82	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z-Octenyl acetate 40V, Negative-QTOF	splash10-0a4i-9000000000-32545d3f7784186d3351	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z-Octenyl acetate 10V, Negative-QTOF	splash10-004i-0900000000-90190d682c99dd5455a0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z-Octenyl acetate 20V, Negative-QTOF	splash10-0a4i-9000000000-b65dffb0458b995ea525	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z-Octenyl acetate 40V, Negative-QTOF	splash10-0a4i-9000000000-61ddccbd34dac11893ab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z-Octenyl acetate 10V, Positive-QTOF	splash10-0a59-9200000000-6d81e2716f399a3a13b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z-Octenyl acetate 20V, Positive-QTOF	splash10-0a4i-9000000000-7051c98d10cdaa044312	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z-Octenyl acetate 40V, Positive-QTOF	splash10-052f-9000000000-9a8931e959338254a75e	2021-09-22	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]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	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

FDB000423

KNApSAcK ID

Not Available

Chemspider ID

4509668

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5352838

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1117511

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 5Z-Octenyl acetate (HMDB0029358)

MOL for HMDB0029358 (5Z-Octenyl acetate)

3D MOL for HMDB0029358 (5Z-Octenyl acetate)

3D SDF for HMDB0029358 (5Z-Octenyl acetate)

3D-SDF for HMDB0029358 (5Z-Octenyl acetate)

PDB for HMDB0029358 (5Z-Octenyl acetate)

3D PDB for HMDB0029358 (5Z-Octenyl acetate)

SMILES for HMDB0029358 (5Z-Octenyl acetate)

INCHI for HMDB0029358 (5Z-Octenyl acetate)

Structure for HMDB0029358 (5Z-Octenyl acetate)

3D Structure for HMDB0029358 (5Z-Octenyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra