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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:35 UTC

Update Date

2023-02-21 17:22:03 UTC

HMDB ID

HMDB0032396

Secondary Accession Numbers

HMDB32396

Metabolite Identification

Common Name

Methyl 2-decenoate

Description

Methyl 2-decenoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Methyl 2-decenoate.

Structure

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

HMDB0032396
     RDKit          3D
Methyl 2-decenoate
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.2977   -1.6238   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099   -0.9004    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786   -0.4090    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502    0.5336   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    0.9919   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001    1.7048    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054    2.1582    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514    1.1661    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711   -0.1428    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716   -0.9976    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -2.2471    0.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248   -0.4609   -0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080   -1.1967   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126   -2.0210   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558   -2.4790   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042   -0.9335   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789   -1.6069    1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4424   -0.0283    0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -1.2230    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    0.1730    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448    1.3815   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484    0.0819   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    1.7760   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237    0.1643   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9844    2.5911    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    1.0474    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8802   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421    2.7967    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    1.5381    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206   -0.6123    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3342   -0.9710    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3329   -0.8486   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702   -2.2828   -0.2284 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  1  0
  7  8  1  0
  8  9  2  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
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END

HMDB0032396
     RDKit          3D
Methyl 2-decenoate
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.2977   -1.6238   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099   -0.9004    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786   -0.4090    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502    0.5336   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    0.9919   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001    1.7048    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054    2.1582    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514    1.1661    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711   -0.1428    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716   -0.9976    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -2.2471    0.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248   -0.4609   -0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080   -1.1967   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126   -2.0210   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558   -2.4790   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042   -0.9335   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789   -1.6069    1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4424   -0.0283    0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -1.2230    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    0.1730    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448    1.3815   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484    0.0819   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    1.7760   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237    0.1643   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9844    2.5911    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    1.0474    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8802   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421    2.7967    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    1.5381    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206   -0.6123    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3342   -0.9710    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3329   -0.8486   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702   -2.2828   -0.2284 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  1  0
  7  8  1  0
  8  9  2  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
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.341  -1.156   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.006  -0.387   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.672  -1.156   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.337  -0.387   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.003  -1.156   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.669  -0.387   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.666  -1.156   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.000  -0.387   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.335  -1.156   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.669  -0.387   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.004  -1.156   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.669   1.156   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.341  -0.384   0.000  0.00  0.00           C+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   13                                                       
CONECT   12   10                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0032396
HETATM    1  C1  UNL     1      -4.298  -1.624  -0.493  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.810  -0.900   0.735  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.379  -0.409   0.558  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.250   0.534  -0.587  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.823   0.992  -0.748  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.300   1.705   0.458  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.105   2.158   0.331  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.151   1.166   0.224  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.071  -0.143   0.282  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.272  -0.998   0.145  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.161  -2.247   0.204  1.00  0.00           O  
HETATM   12  O2  UNL     1       4.525  -0.461  -0.049  1.00  0.00           O  
HETATM   13  C11 UNL     1       5.708  -1.197  -0.188  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.413  -2.021  -1.062  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.956  -2.479  -0.270  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.904  -0.933  -1.142  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.879  -1.607   1.586  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.442  -0.028   0.981  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.649  -1.223   0.505  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.145   0.173   1.496  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.945   1.382  -0.410  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.548   0.082  -1.562  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.789   1.776  -1.593  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.224   0.164  -1.136  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.984   2.591   0.608  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.358   1.047   1.358  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.217   2.880  -0.536  1.00  0.00           H  
HETATM   28  H15 UNL     1       1.342   2.797   1.232  1.00  0.00           H  
HETATM   29  H16 UNL     1       3.185   1.538   0.069  1.00  0.00           H  
HETATM   30  H17 UNL     1       1.121  -0.612   0.458  1.00  0.00           H  
HETATM   31  H18 UNL     1       6.334  -0.971   0.720  1.00  0.00           H  
HETATM   32  H19 UNL     1       6.333  -0.849  -1.049  1.00  0.00           H  
HETATM   33  H20 UNL     1       5.570  -2.283  -0.228  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9    9   29
CONECT    9   10   30
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   31   32   33
END

HMDB0032396
     RDKit          3D
Methyl 2-decenoate
 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.2977   -1.6238   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099   -0.9004    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786   -0.4090    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502    0.5336   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    0.9919   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001    1.7048    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054    2.1582    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514    1.1661    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711   -0.1428    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716   -0.9976    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -2.2471    0.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248   -0.4609   -0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080   -1.1967   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126   -2.0210   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558   -2.4790   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042   -0.9335   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789   -1.6069    1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4424   -0.0283    0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -1.2230    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    0.1730    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448    1.3815   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484    0.0819   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    1.7760   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237    0.1643   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9844    2.5911    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    1.0474    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8802   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421    2.7967    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    1.5381    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206   -0.6123    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3342   -0.9710    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3329   -0.8486   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702   -2.2828   -0.2284 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  1  0
  7  8  1  0
  8  9  2  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
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 2-decenoic acid	Generator
Methyl (2E)-dec-2-enoic acid	Generator

Chemical Formula

C₁₁H₂₀O₂

Average Molecular Weight

184.2753

Monoisotopic Molecular Weight

184.146329884

IUPAC Name

methyl (2E)-dec-2-enoate

Traditional Name

methyl (2E)-dec-2-enoate

CAS Registry Number

2482-39-5

SMILES

CCCCCCC\C=C\C(=O)OC

InChI Identifier

InChI=1S/C11H20O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,3-8H2,1-2H3/b10-9+

InChI Key

VVBWOSGRZNCEBX-MDZDMXLPSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Alpha,beta-unsaturated carboxylic ester
Enoate 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

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0032396)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032396)

Source

Endogenous

Endogenous (HMDB: HMDB0032396)

Animal

Animal (HMDB: HMDB0032396)

Exogenous

Food

Food (HMDB: HMDB0032396)

Fruit

Pome

Pear (FooDB: FOOD00152)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032396)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032396)

Cellular process

Cell signaling (HMDB: HMDB0032396)

Biochemical process

Lipid transport (HMDB: HMDB0032396)

Role

Biological role

Energy storage (HMDB: HMDB0032396)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032396)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0032396)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	4.5	ALOGPS
logP	3.97	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	-6.8	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	8	ChemAxon
Refractivity	55.34 m³·mol⁻¹	ChemAxon
Polarizability	22.59 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]+	148.193	31661259
DarkChem	[M-H]-	145.673	31661259
DeepCCS	[M+H]+	141.048	30932474
DeepCCS	[M-H]-	137.02	30932474
DeepCCS	[M-2H]-	174.225	30932474
DeepCCS	[M+Na]+	149.976	30932474
AllCCS	[M+H]+	147.9	32859911
AllCCS	[M+H-H2O]+	144.0	32859911
AllCCS	[M+NH4]+	151.4	32859911
AllCCS	[M+Na]+	152.4	32859911
AllCCS	[M-H]-	149.3	32859911
AllCCS	[M+Na-2H]-	150.8	32859911
AllCCS	[M+HCOO]-	152.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl 2-decenoate	CCCCCCC\C=C\C(=O)OC	1695.3	Standard polar	33892256
Methyl 2-decenoate	CCCCCCC\C=C\C(=O)OC	1343.5	Standard non polar	33892256
Methyl 2-decenoate	CCCCCCC\C=C\C(=O)OC	1425.0	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 2-decenoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-002g-9300000000-258dab737c633252c721	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2-decenoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2-decenoate 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 2-decenoate 10V, Positive-QTOF	splash10-0f79-0900000000-4a1137f8495594ecf0f4	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-decenoate 20V, Positive-QTOF	splash10-0nmr-4900000000-82c24e277dc8d3258290	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-decenoate 40V, Positive-QTOF	splash10-05mo-9000000000-72150c590c5a25a063fc	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-decenoate 10V, Negative-QTOF	splash10-001i-0900000000-62c1bc71097b2880e1e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-decenoate 20V, Negative-QTOF	splash10-0f89-1900000000-3a8a5a02c663085dfd70	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-decenoate 40V, Negative-QTOF	splash10-0k96-9600000000-40517fc543468df83036	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-decenoate 10V, Positive-QTOF	splash10-0apr-9400000000-e2f58825b06cf09acf5f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-decenoate 20V, Positive-QTOF	splash10-066u-9000000000-17183789762f99c0f500	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-decenoate 40V, Positive-QTOF	splash10-052f-9000000000-c352f12a404178551e14	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-decenoate 10V, Negative-QTOF	splash10-0f89-0900000000-467925bfd015fd110c4d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-decenoate 20V, Negative-QTOF	splash10-0089-1900000000-917755c84aed6af4333f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-decenoate 40V, Negative-QTOF	splash10-014i-9100000000-b747734a272ea9c73698	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]+)	2023-02-04	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

FDB016347

KNApSAcK ID

Not Available

Chemspider ID

4519468

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5368064

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). 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 2-decenoate (HMDB0032396)

MOL for HMDB0032396 (Methyl 2-decenoate)

3D MOL for HMDB0032396 (Methyl 2-decenoate)

3D SDF for HMDB0032396 (Methyl 2-decenoate)

3D-SDF for HMDB0032396 (Methyl 2-decenoate)

PDB for HMDB0032396 (Methyl 2-decenoate)

3D PDB for HMDB0032396 (Methyl 2-decenoate)

SMILES for HMDB0032396 (Methyl 2-decenoate)

INCHI for HMDB0032396 (Methyl 2-decenoate)

Structure for HMDB0032396 (Methyl 2-decenoate)

3D Structure for HMDB0032396 (Methyl 2-decenoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra