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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:18:30 UTC

Update Date

2023-02-21 17:27:07 UTC

HMDB ID

HMDB0039768

Secondary Accession Numbers

HMDB39768

Metabolite Identification

Common Name

5-Decenoic acid

Description

5-Decenoic acid, also known as 5-decenoate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a significant number of articles have been published on 5-Decenoic acid.

Structure

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

HMDB0039768
     RDKit          3D
5-Decenoic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
    4.3743    0.9890    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172   -0.4240    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383   -0.6663    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -0.5119   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423   -0.7646   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149    0.1235   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -0.2076    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036   -0.0763   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602   -0.3786   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7922    0.4837   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0346    0.2287    0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935    1.5254    0.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    1.6928    0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915    1.3488    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061    0.9799   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829   -1.1532    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270   -0.5499    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187   -1.6833    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    0.0679    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572    0.4492   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164   -1.3387   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -1.7402    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    1.0888   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880   -1.2058    0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160    0.5081    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230    0.9541   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -0.7607   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314   -1.4430   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449   -0.3373   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6273    1.6727    1.5399 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  1  0
  9 10  1  0
 10 11  2  0
 10 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
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 12 30  1  0
M  END

HMDB0039768
     RDKit          3D
5-Decenoic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
    4.3743    0.9890    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172   -0.4240    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383   -0.6663    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -0.5119   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423   -0.7646   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149    0.1235   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -0.2076    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036   -0.0763   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602   -0.3786   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7922    0.4837   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0346    0.2287    0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935    1.5254    0.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    1.6928    0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915    1.3488    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061    0.9799   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829   -1.1532    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270   -0.5499    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187   -1.6833    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    0.0679    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572    0.4492   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164   -1.3387   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -1.7402    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    1.0888   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880   -1.2058    0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160    0.5081    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230    0.9541   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -0.7607   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314   -1.4430   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449   -0.3373   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6273    1.6727    1.5399 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  1  0
  9 10  1  0
 10 11  2  0
 10 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
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 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      -7.026   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.692   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.358   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.025   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    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   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0039768
HETATM    1  C1  UNL     1       4.374   0.989   0.284  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.217  -0.424   0.803  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.738  -0.666   1.004  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.984  -0.512  -0.284  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.542  -0.765  -0.006  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.415   0.123  -0.212  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.839  -0.208   0.093  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.604  -0.076  -1.203  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.060  -0.379  -1.069  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.792   0.484  -0.136  1.00  0.00           C  
HETATM   11  O1  UNL     1      -6.035   0.229   0.003  1.00  0.00           O  
HETATM   12  O2  UNL     1      -4.294   1.525   0.598  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.651   1.693   0.743  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.392   1.349   0.614  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.306   0.980  -0.829  1.00  0.00           H  
HETATM   16  H4  UNL     1       4.583  -1.153   0.063  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.727  -0.550   1.790  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.519  -1.683   1.393  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.403   0.068   1.774  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.157   0.449  -0.785  1.00  0.00           H  
HETATM   21  H9  UNL     1       2.316  -1.339  -0.958  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.277  -1.740   0.389  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.121   1.089  -0.607  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.888  -1.206   0.522  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.216   0.508   0.846  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.423   0.954  -1.618  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.198  -0.761  -1.981  1.00  0.00           H  
HETATM   28  H16 UNL     1      -4.131  -1.443  -0.705  1.00  0.00           H  
HETATM   29  H17 UNL     1      -4.545  -0.337  -2.067  1.00  0.00           H  
HETATM   30  H18 UNL     1      -4.627   1.673   1.540  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   26   27
CONECT    9   10   28   29
CONECT   10   11   11   12
CONECT   12   30
END

HMDB0039768
     RDKit          3D
5-Decenoic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
    4.3743    0.9890    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172   -0.4240    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383   -0.6663    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -0.5119   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423   -0.7646   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149    0.1235   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -0.2076    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036   -0.0763   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602   -0.3786   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7922    0.4837   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0346    0.2287    0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935    1.5254    0.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    1.6928    0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915    1.3488    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061    0.9799   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829   -1.1532    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270   -0.5499    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187   -1.6833    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    0.0679    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572    0.4492   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164   -1.3387   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -1.7402    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    1.0888   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880   -1.2058    0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160    0.5081    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230    0.9541   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -0.7607   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314   -1.4430   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449   -0.3373   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6273    1.6727    1.5399 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  1  0
  9 10  1  0
 10 11  2  0
 10 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
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 12 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Decenoate	Generator

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

(5E)-dec-5-enoic acid

Traditional Name

(5E)-dec-5-enoic acid

CAS Registry Number

85392-03-6

SMILES

CCCC\C=C\CCCC(O)=O

InChI Identifier

InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h5-6H,2-4,7-9H2,1H3,(H,11,12)/b6-5+

InChI Key

UJUXUEKQHBXUEM-AATRIKPKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
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

Physiological effect

Organoleptic effect

Odor

Buttery

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0039768)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0039768)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039768)

Source

Endogenous

Endogenous (HMDB: HMDB0039768)

Animal

Animal (HMDB: HMDB0039768)

Exogenous

Food

Food (HMDB: HMDB0039768)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039768)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039768)

Cellular process

Cell signaling (HMDB: HMDB0039768)

Biochemical process

Lipid transport (HMDB: HMDB0039768)

Role

Biological role

Energy storage (HMDB: HMDB0039768)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039768)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0039768)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	277.00 to 278.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	86.48 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.477 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	3.65	ALOGPS
logP	3.23	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	4.89	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	50.59 m³·mol⁻¹	ChemAxon
Polarizability	20.7 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]+	143.66	31661259
DarkChem	[M-H]-	141.278	31661259
DeepCCS	[M+H]+	137.901	30932474
DeepCCS	[M-H]-	134.112	30932474
DeepCCS	[M-2H]-	171.26	30932474
DeepCCS	[M+Na]+	146.711	30932474
AllCCS	[M+H]+	142.8	32859911
AllCCS	[M+H-H2O]+	138.9	32859911
AllCCS	[M+NH4]+	146.5	32859911
AllCCS	[M+Na]+	147.5	32859911
AllCCS	[M-H]-	144.9	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
5-Decenoic acid	CCCC\C=C\CCCC(O)=O	2249.1	Standard polar	33892256
5-Decenoic acid	CCCC\C=C\CCCC(O)=O	1324.1	Standard non polar	33892256
5-Decenoic acid	CCCC\C=C\CCCC(O)=O	1380.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Decenoic acid,1TMS,isomer #1	CCCC/C=C/CCCC(=O)O[Si](C)(C)C	1441.3	Semi standard non polar	33892256
5-Decenoic acid,1TBDMS,isomer #1	CCCC/C=C/CCCC(=O)O[Si](C)(C)C(C)(C)C	1669.3	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 - 5-Decenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-9100000000-48d79086f0ad7fb8b02a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Decenoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00a6-9400000000-7421d42132e9f889beee	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Decenoic acid 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 - 5-Decenoic acid 10V, Positive-QTOF	splash10-0fk9-0900000000-dcc9c69deb79b82cad55	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Decenoic acid 20V, Positive-QTOF	splash10-0fb9-5900000000-cfcb4f9ba33937e4b916	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Decenoic acid 40V, Positive-QTOF	splash10-052f-9000000000-0d17b25a2e4a5d4ccc4e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Decenoic acid 10V, Negative-QTOF	splash10-014i-0900000000-f5ff0c507fd5ab718775	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Decenoic acid 20V, Negative-QTOF	splash10-016r-1900000000-01cf8de32fc3e591abac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Decenoic acid 40V, Negative-QTOF	splash10-0a4l-9300000000-776ba32e17448a524373	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Decenoic acid 10V, Negative-QTOF	splash10-014i-0900000000-efbd93a1a83feefc94df	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Decenoic acid 20V, Negative-QTOF	splash10-014i-1900000000-28bdf6d7590377a9694d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Decenoic acid 40V, Negative-QTOF	splash10-0006-9000000000-0e4fca04665587fc8dda	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Decenoic acid 10V, Positive-QTOF	splash10-053r-9300000000-0de93503f597068e3652	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Decenoic acid 20V, Positive-QTOF	splash10-0aor-9000000000-2b726fe29f4c2fecd457	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Decenoic acid 40V, Positive-QTOF	splash10-0aou-9000000000-411a8f133b6196db81d6	2021-09-24	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+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

FDB019416

KNApSAcK ID

Not Available

Chemspider ID

4515103

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cis-2-Decenoic acid

METLIN ID

Not Available

PubChem Compound

5362593

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1594461

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 5-Decenoic acid (HMDB0039768)

MOL for HMDB0039768 (5-Decenoic acid)

3D MOL for HMDB0039768 (5-Decenoic acid)

3D SDF for HMDB0039768 (5-Decenoic acid)

3D-SDF for HMDB0039768 (5-Decenoic acid)

PDB for HMDB0039768 (5-Decenoic acid)

3D PDB for HMDB0039768 (5-Decenoic acid)

SMILES for HMDB0039768 (5-Decenoic acid)

INCHI for HMDB0039768 (5-Decenoic acid)

Structure for HMDB0039768 (5-Decenoic acid)

3D Structure for HMDB0039768 (5-Decenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra