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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:24 UTC

HMDB ID

HMDB0004980

Secondary Accession Numbers

HMDB04980

Metabolite Identification

Common Name

cis-4-Decenoic acid

Description

cis-4-Decenoic acid, also known as obtusilic acid, 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. cis-4-Decenoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 4-Decenoic acid (and other intermediates of unsaturated fatty acid oxidation) has been found in increased amounts in liver, skeletal muscle, and heart obtained post mortem from patients with medium-chain acyl-CoA dehydrogenase deficiency (MCADD), multiple acyl-CoA dehydrogenase deficiency (MADD), and very-long-chain acyl-CoA dehydrogenase deficiency (VLCADD) (PMID: 11486898 ).

Structure

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

HMDB0004980
     RDKit          3D
cis-4-Decenoic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
    4.3483    0.5425    1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605   -0.2053    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577    0.7960   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101    0.1931   -1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -0.8765   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238   -0.4108    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -0.4624    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402   -0.9917   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855    0.1582   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1758    0.6406    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650    1.4948    1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4559    0.1439    0.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110    0.8840    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959   -0.0788    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244    1.4143    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984   -1.0398    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166   -0.5927   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    1.5282   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138    1.4007    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005   -0.1886   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040    1.0031   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -1.6974   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -1.3572   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    0.0215    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -0.0853    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125   -1.3427   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012   -1.8026    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    1.0161   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330   -0.1420   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2600    0.7023    0.5020 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  1  0
  6  7  2  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
  5 23  1  0
  6 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

HMDB0004980
     RDKit          3D
cis-4-Decenoic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
    4.3483    0.5425    1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605   -0.2053    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577    0.7960   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101    0.1931   -1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -0.8765   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238   -0.4108    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -0.4624    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402   -0.9917   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855    0.1582   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1758    0.6406    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650    1.4948    1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4559    0.1439    0.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110    0.8840    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959   -0.0788    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244    1.4143    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984   -1.0398    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166   -0.5927   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    1.5282   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138    1.4007    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005   -0.1886   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040    1.0031   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -1.6974   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -1.3572   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    0.0215    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -0.0853    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125   -1.3427   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012   -1.8026    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    1.0161   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330   -0.1420   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2600    0.7023    0.5020 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  1  0
  6  7  2  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
  5 23  1  0
  6 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                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0    8680.2038680.486   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8681.7448680.486   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8678.8688681.254   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8683.0768681.254   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8677.5348680.486   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8684.4128680.486   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8676.2008681.254   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8685.7478681.254   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    8674.8668680.486   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8676.2008682.795   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8687.0798680.486   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8688.4158681.254   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9   10                                                  
CONECT    8    6   11                                                       
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    8   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0004980
HETATM    1  C1  UNL     1       4.348   0.543   1.035  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.360  -0.205   0.163  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.358   0.796  -0.346  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.310   0.193  -1.230  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.495  -0.877  -0.540  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.224  -0.411   0.630  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.532  -0.462   0.739  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.440  -0.992  -0.296  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.386   0.158  -0.695  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.176   0.641   0.464  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.665   1.495   1.232  1.00  0.00           O  
HETATM   12  O2  UNL     1      -5.456   0.144   0.678  1.00  0.00           O  
HETATM   13  H1  UNL     1       5.211   0.884   0.400  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.696  -0.079   1.886  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.824   1.414   1.469  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.898  -1.040   0.727  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.917  -0.593  -0.711  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.925   1.528  -0.962  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.914   1.401   0.493  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.800  -0.189  -2.138  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.604   1.003  -1.508  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.223  -1.697  -0.231  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.138  -1.357  -1.284  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.294   0.021   1.513  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.026  -0.085   1.679  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.012  -1.343  -1.217  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.101  -1.803   0.108  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.729   1.016  -1.027  1.00  0.00           H  
HETATM   29  H17 UNL     1      -4.033  -0.142  -1.530  1.00  0.00           H  
HETATM   30  H18 UNL     1      -6.260   0.702   0.502  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   22   23
CONECT    6    7    7   24
CONECT    7    8   25
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   11   11   12
CONECT   12   30
END

HMDB0004980
     RDKit          3D
cis-4-Decenoic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
    4.3483    0.5425    1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605   -0.2053    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577    0.7960   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101    0.1931   -1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -0.8765   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238   -0.4108    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -0.4624    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402   -0.9917   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855    0.1582   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1758    0.6406    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650    1.4948    1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4559    0.1439    0.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110    0.8840    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959   -0.0788    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244    1.4143    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984   -1.0398    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166   -0.5927   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    1.5282   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138    1.4007    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005   -0.1886   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040    1.0031   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -1.6974   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -1.3572   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    0.0215    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -0.0853    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125   -1.3427   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012   -1.8026    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    1.0161   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330   -0.1420   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2600    0.7023    0.5020 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  1  0
  6  7  2  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
  5 23  1  0
  6 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
(Z)-4-Decenoic acid	ChEBI
10:1 (N-6)	ChEBI
4-Decenoic acid	ChEBI
C10:1 (N-6)	ChEBI
cis-Decen-4-saeure	ChEBI
cis-Delta(4)-Decenoic acid	ChEBI
cis-Obtusilic acid	ChEBI
Dec-4C-enoic acid	ChEBI
Dec-4C-ensaeure	ChEBI
Z-4-Decenoic acid	ChEBI
(Z)-4-Decenoate	Generator
4-Decenoate	Generator
cis-delta(4)-Decenoate	Generator
cis-Δ(4)-decenoate	Generator
cis-Δ(4)-decenoic acid	Generator
cis-Obtusilate	Generator
Dec-4C-enoate	Generator
Z-4-Decenoate	Generator
cis-4-Decenoate	Generator
(4Z)-4-Decenoic acid	HMDB
4-cis-Decenoic acid	HMDB
FA(10:1(4Z))	HMDB
FA(10:1n6)	HMDB
Obtusilic acid	HMDB
cis-4-Decenoic acid	HMDB
Dec-4-enoic acid	MeSH, HMDB
(Z)-Isomer OF 4-decenoic acid	MeSH, HMDB

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

(4Z)-dec-4-enoic acid

Traditional Name

4-decenoic acid

CAS Registry Number

505-90-8

SMILES

CCCCC\C=C/CCC(O)=O

InChI Identifier

InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)/b7-6-

InChI Key

XKZKQTCECFWKBN-SREVYHEPSA-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

decenoic acid (CHEBI:32380 )
Unsaturated fatty acids (LMFA01030199 )

Ontology

Liver (HMDB: HMDB0004980)
Heart (HMDB: HMDB0004980)

Tissue

Muscle tissue

Skeletal Muscle (HMDB: HMDB0004980)

Cellular substructure

Membrane (HMDB: HMDB0004980)
Extracellular (HMDB: HMDB0004980)

Process

Not Available

Role

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	4 - 5 °C	Not Available
Boiling Point	274.00 to 275.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	86.48 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.531 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	3.74	ALOGPS
logP	3.23	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.88	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	20.34 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]+	144.443	31661259
DarkChem	[M-H]-	141.564	31661259
DeepCCS	[M+H]+	141.135	30932474
DeepCCS	[M-H]-	137.186	30932474
DeepCCS	[M-2H]-	174.54	30932474
DeepCCS	[M+Na]+	149.964	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
cis-4-Decenoic acid	CCCCC\C=C/CCC(O)=O	2254.3	Standard polar	33892256
cis-4-Decenoic acid	CCCCC\C=C/CCC(O)=O	1321.3	Standard non polar	33892256
cis-4-Decenoic acid	CCCCC\C=C/CCC(O)=O	1381.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
cis-4-Decenoic acid,1TMS,isomer #1	CCCCC/C=C\CCC(=O)O[Si](C)(C)C	1433.6	Semi standard non polar	33892256
cis-4-Decenoic acid,1TBDMS,isomer #1	CCCCC/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C	1661.5	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 - cis-4-Decenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01tm-9400000000-36a8487fe819a421026e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-4-Decenoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-05i9-9400000000-8a7c856ad8f6634c8e49	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-4-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
Experimental LC-MS/MS	LC-MS/MS Spectrum - cis-4-Decenoic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-006x-1900000000-e7f197c7f942b20c0d37	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - cis-4-Decenoic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-006x-9000000000-48fc9e85d63ef85b3634	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - cis-4-Decenoic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-0006-9000000000-1bbeba801e2897d3fd9c	2012-07-25	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-4-Decenoic acid 10V, Positive-QTOF	splash10-0udi-0900000000-84157360a2e34971d8de	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-4-Decenoic acid 20V, Positive-QTOF	splash10-0fi0-5900000000-0834c738729a41f42617	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-4-Decenoic acid 40V, Positive-QTOF	splash10-052f-9000000000-e06b56ca908b5719c2ef	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-4-Decenoic acid 10V, Negative-QTOF	splash10-014i-0900000000-261549081e16976cd451	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-4-Decenoic acid 20V, Negative-QTOF	splash10-0gdi-0900000000-36c42aa6b2658f235cd6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-4-Decenoic acid 40V, Negative-QTOF	splash10-0a4l-9300000000-52dff0f129f25cf3bbf3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-4-Decenoic acid 10V, Positive-QTOF	splash10-001i-9200000000-66715f0b11abb1c67934	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-4-Decenoic acid 20V, Positive-QTOF	splash10-0api-9000000000-4b265c21a5d85754c3e2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-4-Decenoic acid 40V, Positive-QTOF	splash10-0a4l-9000000000-6146f9a54421c3ec5080	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-4-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 - cis-4-Decenoic acid 20V, Negative-QTOF	splash10-014i-1900000000-58fa8a77229ea11a94a2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-4-Decenoic acid 40V, Negative-QTOF	splash10-0006-9000000000-b9a85e335fe2078952a9	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Heart
Liver
Skeletal Muscle

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

FDB002991

KNApSAcK ID

Not Available

Chemspider ID

4471776

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

7233

PubChem Compound

5312351

PDB ID

Not Available

ChEBI ID

32380

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1546481

References

Synthesis Reference

De Klein, W. J. Copper(II)-catalyzed formation of decenoic acids from manganese(III) acetate and 1-octene in acetic anhydride/acetic acid mixtures. Recueil des Travaux Chimiques des Pays-Bas (1975), 94(7), 151-3.

Material Safety Data Sheet (MSDS)

Not Available

General References

Wevers RA, Engelke UF, Moolenaar SH, Brautigam C, de Jong JG, Duran R, de Abreu RA, van Gennip AH: 1H-NMR spectroscopy of body fluids: inborn errors of purine and pyrimidine metabolism. Clin Chem. 1999 Apr;45(4):539-48. [PubMed:10102915 ]
Onkenhout W, Venizelos V, Scholte HR, De Klerk JB, Poorthuis BJ: Intermediates of unsaturated fatty acid oxidation are incorporated in triglycerides but not in phospholipids in tissues from patients with mitochondrial beta-oxidation defects. J Inherit Metab Dis. 2001 Jun;24(3):337-44. [PubMed:11486898 ]

Showing metabocard for cis-4-Decenoic acid (HMDB0004980)

MOL for HMDB0004980 (cis-4-Decenoic acid)

3D MOL for HMDB0004980 (cis-4-Decenoic acid)

3D SDF for HMDB0004980 (cis-4-Decenoic acid)

3D-SDF for HMDB0004980 (cis-4-Decenoic acid)

PDB for HMDB0004980 (cis-4-Decenoic acid)

3D PDB for HMDB0004980 (cis-4-Decenoic acid)

SMILES for HMDB0004980 (cis-4-Decenoic acid)

INCHI for HMDB0004980 (cis-4-Decenoic acid)

Structure for HMDB0004980 (cis-4-Decenoic acid)

3D Structure for HMDB0004980 (cis-4-Decenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra