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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:37:56 UTC

Update Date

2023-02-21 17:24:21 UTC

HMDB ID

HMDB0034730

Secondary Accession Numbers

HMDB34730

Metabolite Identification

Common Name

Methyl (2E,4Z)-decadienoate

Description

Methyl (2E,4Z)-decadienoate 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 (2E,4Z)-decadienoate.

Structure

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

HMDB0034730
     RDKit          3D
Methyl (2E,4Z)-decadienoate
 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.4438   -0.9645    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1172   -0.4602   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180    0.6051   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -0.0046    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    0.9919    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109    1.4336   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    1.2576   -1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515    0.6103   -0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378    0.4388   -1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618   -0.2123   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -0.3272   -1.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265   -0.7240    0.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3764   -1.3453    1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572   -1.6642    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3892   -1.5342    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6070   -0.1561    1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122   -1.2901   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0340   -0.0892   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290    1.4442    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743    0.9400   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -0.8029   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714   -0.4134    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720    1.8204    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864    0.4334    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    1.9473   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147    1.6210   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065    0.2205    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285    0.8157   -2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764   -0.8430    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -1.3456    2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880   -2.4031    0.7625 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  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
  7 26  1  0
  8 27  1  0
  9 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END

HMDB0034730
     RDKit          3D
Methyl (2E,4Z)-decadienoate
 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.4438   -0.9645    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1172   -0.4602   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180    0.6051   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -0.0046    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    0.9919    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109    1.4336   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    1.2576   -1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515    0.6103   -0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378    0.4388   -1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618   -0.2123   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -0.3272   -1.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265   -0.7240    0.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3764   -1.3453    1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572   -1.6642    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3892   -1.5342    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6070   -0.1561    1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122   -1.2901   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0340   -0.0892   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290    1.4442    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743    0.9400   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -0.8029   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714   -0.4134    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720    1.8204    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864    0.4334    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    1.9473   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147    1.6210   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065    0.2205    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285    0.8157   -2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764   -0.8430    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -1.3456    2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880   -2.4031    0.7625 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  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
  7 26  1  0
  8 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  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.312   4.826   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.645  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.645   0.206   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.978   0.976   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.978   2.516   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.645   3.286   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      10.312   3.286   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    HMDB0034730
HETATM    1  C1  UNL     1      -4.444  -0.964   1.175  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.117  -0.460  -0.203  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.018   0.605  -0.165  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.791  -0.005   0.434  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.622   0.992   0.524  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.311   1.434  -0.823  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.847   1.258  -1.381  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.952   0.610  -0.737  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.138   0.439  -1.331  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.262  -0.212  -0.696  1.00  0.00           C  
HETATM   11  O1  UNL     1       5.337  -0.327  -1.334  1.00  0.00           O  
HETATM   12  O2  UNL     1       4.226  -0.724   0.590  1.00  0.00           O  
HETATM   13  C11 UNL     1       5.376  -1.345   1.130  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.657  -1.664   1.560  1.00  0.00           H  
HETATM   15  H2  UNL     1      -5.389  -1.534   1.104  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.607  -0.156   1.905  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.712  -1.290  -0.808  1.00  0.00           H  
HETATM   18  H5  UNL     1      -5.034  -0.089  -0.674  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.429   1.444   0.408  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.874   0.940  -1.198  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.444  -0.803  -0.278  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.971  -0.413   1.435  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.972   1.820   1.193  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.186   0.433   1.007  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.139   1.947  -1.363  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.015   1.621  -2.414  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.906   0.220   0.261  1.00  0.00           H  
HETATM   28  H15 UNL     1       3.228   0.816  -2.334  1.00  0.00           H  
HETATM   29  H16 UNL     1       6.276  -0.843   0.719  1.00  0.00           H  
HETATM   30  H17 UNL     1       5.393  -1.346   2.233  1.00  0.00           H  
HETATM   31  H18 UNL     1       5.388  -2.403   0.763  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    7   25
CONECT    7    8   26
CONECT    8    9    9   27
CONECT    9   10   28
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   29   30   31
END

HMDB0034730
     RDKit          3D
Methyl (2E,4Z)-decadienoate
 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.4438   -0.9645    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1172   -0.4602   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180    0.6051   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -0.0046    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    0.9919    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109    1.4336   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    1.2576   -1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515    0.6103   -0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378    0.4388   -1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618   -0.2123   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -0.3272   -1.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265   -0.7240    0.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3764   -1.3453    1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572   -1.6642    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3892   -1.5342    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6070   -0.1561    1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122   -1.2901   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0340   -0.0892   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290    1.4442    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743    0.9400   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -0.8029   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714   -0.4134    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720    1.8204    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864    0.4334    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    1.9473   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147    1.6210   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065    0.2205    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285    0.8157   -2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764   -0.8430    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -1.3456    2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880   -2.4031    0.7625 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  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
  7 26  1  0
  8 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 (2E,4Z)-decadienoic acid	Generator
e,Z-Methyl 2,4-decadienoate	HMDB
Ethyl (2E,4Z)-2,4-nonadienoate	HMDB
FEMA 3859	HMDB
Methyl (2E,4Z)-2,4-decadienoate	HMDB
Methyl (e)-2,(Z)-4-decadienoate	HMDB
Methyl (e,Z)-2,4-decadienoate	HMDB
Methyl 2,4-decadienoate	HMDB
Methyl ester(2E,4Z)-2,4-decadienoic acid	HMDB
Methyl ester(e,e)-2,4-decadienoic acid	HMDB
Methyl ester(e,Z)-2,4-decadienoic acid	HMDB
Methyl 2E,4Z-decadienoic acid	Generator

Chemical Formula

C₁₁H₁₈O₂

Average Molecular Weight

182.2594

Monoisotopic Molecular Weight

182.13067982

IUPAC Name

methyl (2E,4Z)-deca-2,4-dienoate

Traditional Name

methyl (2E,4Z)-deca-2,4-dienoate

CAS Registry Number

4493-42-9

SMILES

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

InChI Identifier

InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h7-10H,3-6H2,1-2H3/b8-7-,10-9+

InChI Key

SFHSEXGIVSBRRK-UQGDGPGGSA-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

Wax monoesters (LMFA07010479 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034730)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034730)

Source

Endogenous

Endogenous (HMDB: HMDB0034730)

Plant

Plant (HMDB: HMDB0034730)

Animal

Animal (HMDB: HMDB0034730)

Exogenous

Food

Food (HMDB: HMDB0034730)

Fruit

Pome

Pear (FooDB: FOOD00152)
Asian pear (FooDB: FOOD00291)
Pomes (FooDB: FOOD00856)

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034730)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034730)

Cellular process

Cell signaling (HMDB: HMDB0034730)

Biochemical process

Lipid transport (HMDB: HMDB0034730)

Role

Biological role

Energy storage (HMDB: HMDB0034730)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034730)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	105.00 °C. @ 2.00 mm Hg	The Good Scents Company Information System
Water Solubility	26.5 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.986 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	4.18	ALOGPS
logP	3.6	ChemAxon
logS	-4	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	7	ChemAxon
Refractivity	56.46 m³·mol⁻¹	ChemAxon
Polarizability	21.56 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]+	149.533	31661259
DarkChem	[M-H]-	146.036	31661259
DeepCCS	[M+H]+	141.955	30932474
DeepCCS	[M-H]-	138.026	30932474
DeepCCS	[M-2H]-	175.508	30932474
DeepCCS	[M+Na]+	151.174	30932474
AllCCS	[M+H]+	146.1	32859911
AllCCS	[M+H-H2O]+	142.2	32859911
AllCCS	[M+NH4]+	149.7	32859911
AllCCS	[M+Na]+	150.8	32859911
AllCCS	[M-H]-	147.4	32859911
AllCCS	[M+Na-2H]-	148.9	32859911
AllCCS	[M+HCOO]-	150.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl (2E,4Z)-decadienoate	CCCCC\C=C/C=C/C(=O)OC	1878.1	Standard polar	33892256
Methyl (2E,4Z)-decadienoate	CCCCC\C=C/C=C/C(=O)OC	1393.8	Standard non polar	33892256
Methyl (2E,4Z)-decadienoate	CCCCC\C=C/C=C/C(=O)OC	1487.3	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 - Methyl (2E,4Z)-decadienoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-9700000000-ecc8defa45a364b22d87	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (2E,4Z)-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 (2E,4Z)-decadienoate 10V, Positive-QTOF	splash10-0f89-0900000000-bbc9d87b282a2971778f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (2E,4Z)-decadienoate 20V, Positive-QTOF	splash10-0a4i-5900000000-673ee6715df2c00fca9e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (2E,4Z)-decadienoate 40V, Positive-QTOF	splash10-0k96-9100000000-c2c49bef2b57131e78e1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (2E,4Z)-decadienoate 10V, Negative-QTOF	splash10-001i-0900000000-a145dbc2f1a5e9e75582	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (2E,4Z)-decadienoate 20V, Negative-QTOF	splash10-001j-0900000000-f280ed12e082d516f700	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (2E,4Z)-decadienoate 40V, Negative-QTOF	splash10-0abd-9800000000-3e666fa0b26f0dd10022	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (2E,4Z)-decadienoate 10V, Negative-QTOF	splash10-001j-0900000000-8567806cc3091fbc4974	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (2E,4Z)-decadienoate 20V, Negative-QTOF	splash10-00e9-3900000000-c0de080aab39bf9ebe8c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (2E,4Z)-decadienoate 40V, Negative-QTOF	splash10-014i-9000000000-7eeb3b5c8d8d6a8db6c9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (2E,4Z)-decadienoate 10V, Positive-QTOF	splash10-00ur-9500000000-e35dfd747e7dd8602ed5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (2E,4Z)-decadienoate 20V, Positive-QTOF	splash10-014l-9000000000-05d9bca19c99ee35b9a8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (2E,4Z)-decadienoate 40V, Positive-QTOF	splash10-0159-9000000000-6c286acc2cf0d8dd6f5d	2021-09-25	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

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

FDB013268

KNApSAcK ID

Not Available

Chemspider ID

4940980

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6436336

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1046701

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 (2E,4Z)-decadienoate (HMDB0034730)

MOL for HMDB0034730 (Methyl (2E,4Z)-decadienoate)

3D MOL for HMDB0034730 (Methyl (2E,4Z)-decadienoate)

3D SDF for HMDB0034730 (Methyl (2E,4Z)-decadienoate)

3D-SDF for HMDB0034730 (Methyl (2E,4Z)-decadienoate)

PDB for HMDB0034730 (Methyl (2E,4Z)-decadienoate)

3D PDB for HMDB0034730 (Methyl (2E,4Z)-decadienoate)

SMILES for HMDB0034730 (Methyl (2E,4Z)-decadienoate)

INCHI for HMDB0034730 (Methyl (2E,4Z)-decadienoate)

Structure for HMDB0034730 (Methyl (2E,4Z)-decadienoate)

3D Structure for HMDB0034730 (Methyl (2E,4Z)-decadienoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra