Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2008-10-15 12:12:16 UTC

Update Date

2023-02-21 17:17:26 UTC

HMDB ID

HMDB0010726

Secondary Accession Numbers

HMDB10726

Metabolite Identification

Common Name

trans-Dec-2-enoic acid

Description

trans-Dec-2-enoic acid, also known as 10:1, N-8 trans or (2E)-decenoic 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. trans-Dec-2-enoic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.

Structure

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

HMDB0010726
     RDKit          3D
trans-Dec-2-enoic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.4557    0.1683   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090    0.3897    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   -0.6321    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437   -0.6411    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    0.7109    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    0.8297    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    0.5612   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    0.7094   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016   -0.3164   -1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -0.2484   -1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2280   -1.2423   -2.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277    0.9188   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    1.0843   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4969   -0.0124   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   -0.6976   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4622    0.2559    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    1.4317    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -0.3438    2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499   -1.6161    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125   -1.4043    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -0.9759   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253    1.4827    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    0.9392    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709    0.1917    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    1.8805    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384   -0.4485   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    1.3400   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436    1.6317   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659   -1.2622   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6467    1.1788   -0.5901 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
  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
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
M  END

HMDB0010726
     RDKit          3D
trans-Dec-2-enoic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.4557    0.1683   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090    0.3897    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   -0.6321    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437   -0.6411    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    0.7109    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    0.8297    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    0.5612   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    0.7094   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016   -0.3164   -1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -0.2484   -1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2280   -1.2423   -2.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277    0.9188   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    1.0843   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4969   -0.0124   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   -0.6976   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4622    0.2559    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    1.4317    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -0.3438    2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499   -1.6161    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125   -1.4043    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -0.9759   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253    1.4827    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    0.9392    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709    0.1917    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    1.8805    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384   -0.4485   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    1.3400   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436    1.6317   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659   -1.2622   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6467    1.1788   -0.5901 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
  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
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      17.635 -11.839   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.969 -12.609   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.303 -11.839   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.636 -12.609   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.970 -11.839   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.304 -12.609   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.637 -11.839   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.971 -12.609   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.305 -11.839   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      29.639 -12.609   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      28.305 -10.299   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      16.302 -12.609   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
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   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    1                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0010726
HETATM    1  C1  UNL     1      -3.456   0.168  -0.775  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.409   0.390   0.699  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.576  -0.632   1.437  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.144  -0.641   0.981  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.552   0.711   1.221  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.881   0.830   0.804  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.090   0.561  -0.667  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.534   0.709  -0.946  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.202  -0.316  -1.423  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.612  -0.248  -1.719  1.00  0.00           C  
HETATM   11  O1  UNL     1       5.228  -1.242  -2.175  1.00  0.00           O  
HETATM   12  O2  UNL     1       5.328   0.919  -1.510  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.096   1.084  -1.319  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.497  -0.012  -1.154  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.848  -0.698  -1.038  1.00  0.00           H  
HETATM   16  H4  UNL     1      -4.462   0.256   1.084  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.142   1.432   0.967  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.611  -0.344   2.519  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.050  -1.616   1.334  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.612  -1.404   1.588  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.075  -0.976  -0.069  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.125   1.483   0.660  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.619   0.939   2.293  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.571   0.192   1.374  1.00  0.00           H  
HETATM   25  H13 UNL     1       1.195   1.880   0.983  1.00  0.00           H  
HETATM   26  H14 UNL     1       0.738  -0.449  -0.953  1.00  0.00           H  
HETATM   27  H15 UNL     1       0.538   1.340  -1.241  1.00  0.00           H  
HETATM   28  H16 UNL     1       3.044   1.632  -0.767  1.00  0.00           H  
HETATM   29  H17 UNL     1       2.666  -1.262  -1.603  1.00  0.00           H  
HETATM   30  H18 UNL     1       5.647   1.179  -0.590  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   24   25
CONECT    7    8   26   27
CONECT    8    9    9   28
CONECT    9   10   29
CONECT   10   11   11   12
CONECT   12   30
END

HMDB0010726
     RDKit          3D
trans-Dec-2-enoic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.4557    0.1683   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090    0.3897    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   -0.6321    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437   -0.6411    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    0.7109    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    0.8297    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    0.5612   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    0.7094   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016   -0.3164   -1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -0.2484   -1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2280   -1.2423   -2.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277    0.9188   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    1.0843   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4969   -0.0124   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   -0.6976   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4622    0.2559    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    1.4317    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -0.3438    2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499   -1.6161    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125   -1.4043    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -0.9759   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253    1.4827    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    0.9392    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709    0.1917    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    1.8805    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384   -0.4485   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    1.3400   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436    1.6317   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659   -1.2622   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6467    1.1788   -0.5901 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
  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
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E)-Decenoic acid	ChEBI
(e)-2-Decenoic acid	ChEBI
(e)-2-Decensaeure	ChEBI
10:1, N-8 trans	ChEBI
2-trans-Decenoic acid	ChEBI
C10:1, N-8 trans	ChEBI
(2E)-Decenoate	Generator
(e)-2-Decenoate	Generator
2-trans-Decenoate	Generator
trans-Dec-2-enoate	Generator
2-Decenoic acid	MeSH
2-Decenoic acid, (e)-isomer	MeSH
cis-2-Decenoic acid	MeSH

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

(2E)-dec-2-enoic acid

Traditional Name

trans-2-decenoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/b9-8+

InChI Key

WXBXVVIUZANZAU-CMDGGOBGSA-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

2-decenoic acid (CHEBI:50467 )
Unsaturated fatty acids (LMFA01030029 )

Ontology

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0010726)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0010726)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0010726)

Source

Endogenous

Endogenous (HMDB: HMDB0010726)

Plant

Plant (HMDB: HMDB0010726)

Animal

Animal (HMDB: HMDB0010726)

Exogenous

Food

Food (HMDB: HMDB0010726)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Tea

Fruit

Pome

Pomes (FooDB: FOOD00856)

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0010726)

Process

Role

Biological role

Energy source (HMDB: HMDB0010726)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0010726)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	12.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	161.00 to 162.00 °C. @ 15.00 mm Hg	The Good Scents Company Information System
Water Solubility	86.48 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.715 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.057 g/L	ALOGPS
logP	4.02	ALOGPS
logP	3.59	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	5.03	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	50.57 m³·mol⁻¹	ChemAxon
Polarizability	20.97 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]+	144.167	31661259
DarkChem	[M-H]-	140.9	31661259
DeepCCS	[M+H]+	143.367	30932474
DeepCCS	[M-H]-	139.628	30932474
DeepCCS	[M-2H]-	177.02	30932474
DeepCCS	[M+Na]+	152.238	30932474
AllCCS	[M+H]+	142.5	32859911
AllCCS	[M+H-H2O]+	138.6	32859911
AllCCS	[M+NH4]+	146.1	32859911
AllCCS	[M+Na]+	147.2	32859911
AllCCS	[M-H]-	144.6	32859911
AllCCS	[M+Na-2H]-	146.2	32859911
AllCCS	[M+HCOO]-	148.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.64 minutes	32390414
Predicted by Siyang on May 30, 2022	17.2026 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.5 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2302.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	525.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	200.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	354.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	424.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	719.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	696.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	148.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1558.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	488.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1496.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	543.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	435.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	598.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	502.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
trans-Dec-2-enoic acid	CCCCCCC\C=C\C(O)=O	2533.8	Standard polar	33892256
trans-Dec-2-enoic acid	CCCCCCC\C=C\C(O)=O	1387.6	Standard non polar	33892256
trans-Dec-2-enoic acid	CCCCCCC\C=C\C(O)=O	1411.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
trans-Dec-2-enoic acid,1TMS,isomer #1	CCCCCCC/C=C/C(=O)O[Si](C)(C)C	1508.7	Semi standard non polar	33892256
trans-Dec-2-enoic acid,1TBDMS,isomer #1	CCCCCCC/C=C/C(=O)O[Si](C)(C)C(C)(C)C	1726.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - trans-Dec-2-enoic acid EI-B (Non-derivatized)	splash10-0006-9000000000-b161a74b3c916296d9a6	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - trans-Dec-2-enoic acid EI-B (Non-derivatized)	splash10-0006-9000000000-b161a74b3c916296d9a6	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-Dec-2-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9300000000-3c6ee85783258c8d9de8	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-Dec-2-enoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9200000000-ac7aba764c342122133c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-Dec-2-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Dec-2-enoic acid 10V, Positive-QTOF	splash10-0fk9-0900000000-0e4a19b2bf57f0c9f0e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Dec-2-enoic acid 20V, Positive-QTOF	splash10-0m90-4900000000-db21f9f94ce4cb161eb4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Dec-2-enoic acid 40V, Positive-QTOF	splash10-052f-9000000000-e2c679248a5e1ecfbb47	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Dec-2-enoic acid 10V, Negative-QTOF	splash10-014i-0900000000-a55ecbe27369819808b3	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Dec-2-enoic acid 20V, Negative-QTOF	splash10-016r-1900000000-842aff7043f863a36cd5	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Dec-2-enoic acid 40V, Negative-QTOF	splash10-052f-9400000000-050992d462f10529769f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Dec-2-enoic acid 10V, Positive-QTOF	splash10-0apj-9200000000-c3711ebe5d69451fa983	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Dec-2-enoic acid 20V, Positive-QTOF	splash10-067i-9000000000-251c4ab066596d41be04	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Dec-2-enoic acid 40V, Positive-QTOF	splash10-05mo-9000000000-88b42f30dc0877d753a5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Dec-2-enoic acid 10V, Negative-QTOF	splash10-016r-0900000000-3df3e67dbc16840f832f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Dec-2-enoic acid 20V, Negative-QTOF	splash10-014i-0900000000-b46a6b7e363a10608379	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Dec-2-enoic acid 40V, Negative-QTOF	splash10-014l-9100000000-b41467952d72f6935f0f	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Fatty Acid Biosynthesis		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

FDB016401

KNApSAcK ID

Not Available

Chemspider ID

4445851

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282724

PDB ID

Not Available

ChEBI ID

50467

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1042171

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. Fatty acid synthase

General function:: Involved in transferase activity
Specific function:: Fatty acid synthetase catalyzes the formation of long-chain fatty acids from acetyl-CoA, malonyl-CoA and NADPH. This multifunctional protein has 7 catalytic activities and an acyl carrier protein.
Gene Name:: FASN
Uniprot ID:: P49327
Molecular weight:: 273424.06

Showing metabocard for trans-Dec-2-enoic acid (HMDB0010726)

MOL for HMDB0010726 (trans-Dec-2-enoic acid)

3D MOL for HMDB0010726 (trans-Dec-2-enoic acid)

3D SDF for HMDB0010726 (trans-Dec-2-enoic acid)

3D-SDF for HMDB0010726 (trans-Dec-2-enoic acid)

PDB for HMDB0010726 (trans-Dec-2-enoic acid)

3D PDB for HMDB0010726 (trans-Dec-2-enoic acid)

SMILES for HMDB0010726 (trans-Dec-2-enoic acid)

INCHI for HMDB0010726 (trans-Dec-2-enoic acid)

Structure for HMDB0010726 (trans-Dec-2-enoic acid)

3D Structure for HMDB0010726 (trans-Dec-2-enoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes