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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:36:41 UTC

Update Date

2023-02-21 17:24:21 UTC

HMDB ID

HMDB0034708

Secondary Accession Numbers

HMDB34708

Metabolite Identification

Common Name

Methyl 4,8-decadienoate

Description

Methyl 4,8-decadienoate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Based on a literature review a small amount of articles have been published on Methyl 4,8-decadienoate.

Structure

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

HMDB0034708
     RDKit          3D
Methyl 4,8-decadienoate
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.1489    1.2495   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3797   -0.2163   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873   -1.1139    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -0.6886    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -1.1882    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -0.6151   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    0.1539   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483    0.5269   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579    0.0047   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092    0.3310    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893    0.9542    1.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8095    0.0005   -0.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8943    0.3379    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    1.4819   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    1.5326    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    1.8402   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045   -0.5230   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578   -2.1820    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505   -1.0965    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    0.3981    1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -2.3056    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -1.1488    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809   -0.8510   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    0.5628   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    0.1573    0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    1.6566   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726    0.4800   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154   -1.0911   -0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8120    0.5938    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1511   -0.5096    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6594    1.2678    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END

HMDB0034708
     RDKit          3D
Methyl 4,8-decadienoate
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.1489    1.2495   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3797   -0.2163   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873   -1.1139    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -0.6886    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -1.1882    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -0.6151   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    0.1539   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483    0.5269   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579    0.0047   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092    0.3310    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893    0.9542    1.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8095    0.0005   -0.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8943    0.3379    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    1.4819   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    1.5326    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    1.8402   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045   -0.5230   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578   -2.1820    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505   -1.0965    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    0.3981    1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -2.3056    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -1.1488    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809   -0.8510   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    0.5628   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    0.1573    0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    1.6566   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726    0.4800   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154   -1.0911   -0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8120    0.5938    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1511   -0.5096    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6594    1.2678    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  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      -0.357   5.954   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.691   6.724   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.025   5.954   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.025   4.414   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.691   3.644   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.977   1.334   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   13                                                            
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   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13    2   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0034708
HETATM    1  C1  UNL     1       4.149   1.250  -0.130  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.380  -0.216  -0.359  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.587  -1.114   0.211  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.476  -0.689   1.073  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.163  -1.188   0.499  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.010  -0.615  -0.840  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.007   0.154  -1.142  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.048   0.527  -0.218  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.358   0.005  -0.843  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.509   0.331   0.019  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.289   0.954   1.087  1.00  0.00           O  
HETATM   12  O2  UNL     1      -4.809   0.000  -0.263  1.00  0.00           O  
HETATM   13  C11 UNL     1      -5.894   0.338   0.603  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.117   1.482  -0.511  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.217   1.533   0.920  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.848   1.840  -0.734  1.00  0.00           H  
HETATM   17  H4  UNL     1       5.205  -0.523  -0.999  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.758  -2.182   0.042  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.650  -1.096   2.095  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.427   0.398   1.096  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.357  -2.306   0.352  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.331  -1.149   1.177  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.781  -0.851  -1.619  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.065   0.563  -2.167  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.031   0.157   0.793  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.147   1.657  -0.137  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.473   0.480  -1.822  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.215  -1.091  -0.928  1.00  0.00           H  
HETATM   29  H16 UNL     1      -6.812   0.594   0.008  1.00  0.00           H  
HETATM   30  H17 UNL     1      -6.151  -0.510   1.245  1.00  0.00           H  
HETATM   31  H18 UNL     1      -5.659   1.268   1.185  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3   17
CONECT    3    4   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7    7   23
CONECT    7    8   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   29   30   31
END

HMDB0034708
     RDKit          3D
Methyl 4,8-decadienoate
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.1489    1.2495   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3797   -0.2163   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873   -1.1139    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -0.6886    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -1.1882    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -0.6151   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    0.1539   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483    0.5269   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579    0.0047   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092    0.3310    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893    0.9542    1.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8095    0.0005   -0.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8943    0.3379    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    1.4819   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    1.5326    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    1.8402   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045   -0.5230   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578   -2.1820    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505   -1.0965    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    0.3981    1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -2.3056    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -1.1488    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809   -0.8510   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    0.5628   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    0.1573    0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    1.6566   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726    0.4800   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154   -1.0911   -0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8120    0.5938    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1511   -0.5096    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6594    1.2678    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 4,8-decadienoic acid	Generator
(2-Hydroxyethyl)hydrazine	HMDB
1-(2-Hydroxyethyl)hydrazine	HMDB
2-Hydrazineethanol	HMDB
2-hydrazino-Ethanol	HMDB
2-Hydrazinoethanol	HMDB
2-Hydrazinoethyl alcohol	HMDB
2-Hydrazinyl-ethanol	HMDB
2-Hydrazinylethanol	HMDB
2-Hydroxyethylhydrazine	HMDB
2-Hydroxyethylhydrazine 97%	HMDB
beta-Hydroxyethyl hydrazine	HMDB
beta-Hydroxyethylhydrazine	HMDB
BOH	HMDB
Brombloom	HMDB
Ethanol, 2-hydrazino	HMDB
Ethanolhydrazine	HMDB
HEH	HMDB
Hydrazineethanol	HMDB
Hydrazinoethanol	HMDB
Hydroxyethylhydrazine	HMDB
N-(2-Hydroxyethyl)hydrazine	HMDB
Omaflora	HMDB
Methyl (4Z,8Z)-deca-4,8-dienoic acid	Generator

Chemical Formula

C₁₁H₁₈O₂

Average Molecular Weight

182.2594

Monoisotopic Molecular Weight

182.13067982

IUPAC Name

methyl (4Z,8Z)-deca-4,8-dienoate

Traditional Name

methyl (4Z,8Z)-deca-4,8-dienoate

CAS Registry Number

1191-03-3

SMILES

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

InChI Identifier

InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,7-8H,5-6,9-10H2,1-2H3/b4-3-,8-7-

InChI Key

ZYNYTTXGMNCKDP-KPDBFRNYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Methyl 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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0034708)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034708)

Organ

Kidney (HMDB: HMDB0034708)
Liver (HMDB: HMDB0034708)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034708)

Source

Endogenous

Endogenous (HMDB: HMDB0034708)

Animal

Animal (HMDB: HMDB0034708)

Exogenous

Food

Food (HMDB: HMDB0034708)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034708)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034708)

Lipid metabolism pathway (HMDB: HMDB0034708)

Cellular process

Cell signaling (HMDB: HMDB0034708)

Biochemical process

Lipid transport (HMDB: HMDB0034708)

Role

Biological role

Energy source (HMDB: HMDB0034708)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034708)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	241.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	26.5 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.345 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.051 g/L	ALOGPS
logP	3.59	ALOGPS
logP	3.01	ChemAxon
logS	-3.6	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	56.48 m³·mol⁻¹	ChemAxon
Polarizability	21.69 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]+	147.001	31661259
DarkChem	[M-H]-	143.94	31661259
DeepCCS	[M+H]+	146.347	30932474
DeepCCS	[M-H]-	143.9	30932474
DeepCCS	[M-2H]-	179.322	30932474
DeepCCS	[M+Na]+	154.598	30932474
AllCCS	[M+H]+	145.3	32859911
AllCCS	[M+H-H2O]+	141.5	32859911
AllCCS	[M+NH4]+	149.0	32859911
AllCCS	[M+Na]+	150.0	32859911
AllCCS	[M-H]-	145.3	32859911
AllCCS	[M+Na-2H]-	146.7	32859911
AllCCS	[M+HCOO]-	148.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl 4,8-decadienoate	COC(=O)CC\C=C/CC\C=C/C	1713.2	Standard polar	33892256
Methyl 4,8-decadienoate	COC(=O)CC\C=C/CC\C=C/C	1246.5	Standard non polar	33892256
Methyl 4,8-decadienoate	COC(=O)CC\C=C/CC\C=C/C	1357.7	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 - Methyl 4,8-decadienoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-9500000000-3ed3a22c400c11076875	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 4,8-decadienoate 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 - Methyl 4,8-decadienoate 10V, Positive-QTOF	splash10-0f89-0900000000-59d10503aacded71fa68	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4,8-decadienoate 20V, Positive-QTOF	splash10-0kai-5900000000-adf2954726d74ac37f78	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4,8-decadienoate 40V, Positive-QTOF	splash10-0ldl-9100000000-f237bfcf6be1547527f7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4,8-decadienoate 10V, Negative-QTOF	splash10-001i-0900000000-701e6fccfe65ae5b2664	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4,8-decadienoate 20V, Negative-QTOF	splash10-001j-1900000000-bc7097cffead3c31fb00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4,8-decadienoate 40V, Negative-QTOF	splash10-052f-9300000000-746da06d81076ebbe7b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4,8-decadienoate 10V, Negative-QTOF	splash10-000t-0900000000-91de6bb1596fefb71592	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4,8-decadienoate 20V, Negative-QTOF	splash10-007k-1900000000-d437ad2f95c490e623a8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4,8-decadienoate 40V, Negative-QTOF	splash10-0gi3-9200000000-13db1e5a45de424e6c33	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4,8-decadienoate 10V, Positive-QTOF	splash10-067i-9300000000-b228846694cc021e5315	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4,8-decadienoate 20V, Positive-QTOF	splash10-014l-9000000000-e91fd3b31c039fcac166	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4,8-decadienoate 40V, Positive-QTOF	splash10-069u-9000000000-c544d64cd27f9567e3b5	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+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

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

FDB013243

KNApSAcK ID

Not Available

Chemspider ID

30777063

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751613

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1582751

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 Methyl 4,8-decadienoate (HMDB0034708)

MOL for HMDB0034708 (Methyl 4,8-decadienoate)

3D MOL for HMDB0034708 (Methyl 4,8-decadienoate)

3D SDF for HMDB0034708 (Methyl 4,8-decadienoate)

3D-SDF for HMDB0034708 (Methyl 4,8-decadienoate)

PDB for HMDB0034708 (Methyl 4,8-decadienoate)

3D PDB for HMDB0034708 (Methyl 4,8-decadienoate)

SMILES for HMDB0034708 (Methyl 4,8-decadienoate)

INCHI for HMDB0034708 (Methyl 4,8-decadienoate)

Structure for HMDB0034708 (Methyl 4,8-decadienoate)

3D Structure for HMDB0034708 (Methyl 4,8-decadienoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra