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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:29:46 UTC

Update Date

2023-02-21 17:28:28 UTC

HMDB ID

HMDB0040883

Secondary Accession Numbers

HMDB40883

Metabolite Identification

Common Name

(E)-10-Oxo-8-decenoic acid

Description

(E)-10-Oxo-8-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. Based on a literature review a small amount of articles have been published on (E)-10-Oxo-8-decenoic acid.

Structure

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

HMDB0040883
     RDKit          3D
(E)-10-Oxo-8-decenoic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
   -6.3560    0.9699   -1.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3656    0.1986   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069    0.3878   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383   -0.4004   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189   -0.1215    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    0.1718    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675    0.4349    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726    0.7538    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -0.3963    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156    0.0422   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169   -1.0173   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -2.1007   -1.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282   -0.7756   -1.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2735   -0.6280   -1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4014    1.2287    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -1.2060   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    0.7688    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -0.9410    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231    1.0339   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637   -0.7343   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.4563    2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    1.3012    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830    0.8822    1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877    1.6627    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799   -1.3268    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023   -0.4898   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621    0.2595    0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4309    0.9573   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2144   -0.4594   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END

HMDB0040883
     RDKit          3D
(E)-10-Oxo-8-decenoic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
   -6.3560    0.9699   -1.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3656    0.1986   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069    0.3878   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383   -0.4004   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189   -0.1215    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    0.1718    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675    0.4349    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726    0.7538    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -0.3963    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156    0.0422   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169   -1.0173   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -2.1007   -1.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282   -0.7756   -1.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2735   -0.6280   -1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4014    1.2287    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -1.2060   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    0.7688    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -0.9410    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231    1.0339   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637   -0.7343   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.4563    2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    1.3012    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830    0.8822    1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877    1.6627    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799   -1.3268    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023   -0.4898   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621    0.2595    0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4309    0.9573   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2144   -0.4594   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12   13                                                  
CONECT   11    9                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0040883
HETATM    1  O1  UNL     1      -6.356   0.970  -1.249  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.366   0.199  -1.237  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.307   0.388  -0.289  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.238  -0.400  -0.235  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.219  -0.121   0.767  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.854   0.172   0.172  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.067   0.435   1.341  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.473   0.754   0.967  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.080  -0.396   0.196  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.516   0.042  -0.124  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.217  -1.017  -0.885  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.672  -2.101  -1.199  1.00  0.00           O  
HETATM   13  O3  UNL     1       5.528  -0.776  -1.253  1.00  0.00           O  
HETATM   14  H1  UNL     1      -5.274  -0.628  -1.932  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.401   1.229   0.417  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.208  -1.206  -0.956  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.501   0.769   1.353  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.067  -0.941   1.497  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.923   1.034  -0.510  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.464  -0.734  -0.377  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.009  -0.456   2.006  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.344   1.301   1.931  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.083   0.882   1.894  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.588   1.663   0.365  1.00  0.00           H  
HETATM   25  H12 UNL     1       2.080  -1.327   0.794  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.502  -0.490  -0.754  1.00  0.00           H  
HETATM   27  H14 UNL     1       4.062   0.259   0.810  1.00  0.00           H  
HETATM   28  H15 UNL     1       3.431   0.957  -0.751  1.00  0.00           H  
HETATM   29  H16 UNL     1       6.214  -0.459  -0.554  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4    4   15
CONECT    4    5   16
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8    9   23   24
CONECT    9   10   25   26
CONECT   10   11   27   28
CONECT   11   12   12   13
CONECT   13   29
END

HMDB0040883
     RDKit          3D
(E)-10-Oxo-8-decenoic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
   -6.3560    0.9699   -1.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3656    0.1986   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069    0.3878   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383   -0.4004   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189   -0.1215    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    0.1718    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675    0.4349    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726    0.7538    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -0.3963    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156    0.0422   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169   -1.0173   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -2.1007   -1.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282   -0.7756   -1.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2735   -0.6280   -1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4014    1.2287    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -1.2060   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    0.7688    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -0.9410    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231    1.0339   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637   -0.7343   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.4563    2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    1.3012    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830    0.8822    1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877    1.6627    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799   -1.3268    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023   -0.4898   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621    0.2595    0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4309    0.9573   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2144   -0.4594   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(e)-10-oxo-8-Decenoate	Generator
10-oxo-8E-Decenoic acid	HMDB
10-oxo-trans-8-Decenoic acid	MeSH, HMDB
10-oxo-8-Decenoic acid	MeSH, HMDB

Chemical Formula

C₁₀H₁₆O₃

Average Molecular Weight

184.2322

Monoisotopic Molecular Weight

184.109944378

IUPAC Name

(8E)-10-oxodec-8-enoic acid

Traditional Name

(8E)-10-oxodec-8-enoic acid

CAS Registry Number

69152-89-2

SMILES

OC(=O)CCCCCC\C=C\C=O

InChI Identifier

InChI=1S/C10H16O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h5,7,9H,1-4,6,8H2,(H,12,13)/b7-5+

InChI Key

YUAQBOMIASXPQW-FNORWQNLSA-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
Enal
Alpha,beta-unsaturated aldehyde
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0040883)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0040883)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040883)

Source

Endogenous

Endogenous (HMDB: HMDB0040883)

Plant

Plant (HMDB: HMDB0040883)

Animal

Animal (HMDB: HMDB0040883)

Exogenous

Food

Food (HMDB: HMDB0040883)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0040883)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040883)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040883)

Lipid metabolism pathway (HMDB: HMDB0040883)

Biochemical process

Lipid transport (HMDB: HMDB0040883)

Role

Biological role

Energy source (HMDB: HMDB0040883)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040883)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	49 - 51 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1385 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.86 g/L	ALOGPS
logP	2.53	ALOGPS
logP	2.11	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.96	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	51.31 m³·mol⁻¹	ChemAxon
Polarizability	21.05 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	147.863	31661259
DarkChem	[M-H]-	143.957	31661259
DeepCCS	[M+H]+	145.986	30932474
DeepCCS	[M-H]-	143.242	30932474
DeepCCS	[M-2H]-	179.737	30932474
DeepCCS	[M+Na]+	155.229	30932474
AllCCS	[M+H]+	142.3	32859911
AllCCS	[M+H-H2O]+	138.5	32859911
AllCCS	[M+NH4]+	145.8	32859911
AllCCS	[M+Na]+	146.8	32859911
AllCCS	[M-H]-	145.4	32859911
AllCCS	[M+Na-2H]-	146.7	32859911
AllCCS	[M+HCOO]-	148.3	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.	5.9 minutes	32390414
Predicted by Siyang on May 30, 2022	12.6224 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.26 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	30.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2012.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	334.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	144.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	213.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	281.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	523.2 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	523.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	109.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1148.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	390.0 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	1232.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	402.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	337.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	480.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	382.0 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	56.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-10-Oxo-8-decenoic acid	OC(=O)CCCCCC\C=C\C=O	2782.4	Standard polar	33892256
(E)-10-Oxo-8-decenoic acid	OC(=O)CCCCCC\C=C\C=O	1548.8	Standard non polar	33892256
(E)-10-Oxo-8-decenoic acid	OC(=O)CCCCCC\C=C\C=O	1629.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-10-Oxo-8-decenoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCC/C=C/C=O	1729.4	Semi standard non polar	33892256
(E)-10-Oxo-8-decenoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCC/C=C/C=O	1968.3	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 - (E)-10-Oxo-8-decenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-015c-9300000000-9ba1d9d238ebbb349016	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-10-Oxo-8-decenoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-01dr-8900000000-52cb2210412a945d39d8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-10-Oxo-8-decenoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10-Oxo-8-decenoic acid 10V, Positive-QTOF	splash10-014i-0900000000-5636c7fa97e43c71da88	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10-Oxo-8-decenoic acid 20V, Positive-QTOF	splash10-014r-3900000000-0a0b93a683a693696437	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10-Oxo-8-decenoic acid 40V, Positive-QTOF	splash10-0a4i-9100000000-4fa24d0119a991ea6117	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10-Oxo-8-decenoic acid 10V, Negative-QTOF	splash10-001i-0900000000-be0ea94924eba4b8b4ac	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10-Oxo-8-decenoic acid 20V, Negative-QTOF	splash10-05o9-0900000000-d2e008d57f8bfdec636b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10-Oxo-8-decenoic acid 40V, Negative-QTOF	splash10-052f-9400000000-0098d374b89fa6bd70f5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10-Oxo-8-decenoic acid 10V, Positive-QTOF	splash10-00o1-9800000000-fde2d602d29d39eb8186	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10-Oxo-8-decenoic acid 20V, Positive-QTOF	splash10-05o0-9100000000-bdfb2b9106e53a164d2b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10-Oxo-8-decenoic acid 40V, Positive-QTOF	splash10-0693-9000000000-dcee5609ed5c0664d637	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10-Oxo-8-decenoic acid 10V, Negative-QTOF	splash10-001i-0900000000-2e93d1c5703e7f81c0db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10-Oxo-8-decenoic acid 20V, Negative-QTOF	splash10-0le9-1900000000-e26c2f41727dca1e719a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10-Oxo-8-decenoic acid 40V, Negative-QTOF	splash10-0aou-9200000000-8ee8de87558c58f3fe32	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+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

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

FDB020719

KNApSAcK ID

C00000396

Chemspider ID

13402333

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12431569

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1887381

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 (E)-10-Oxo-8-decenoic acid (HMDB0040883)

MOL for HMDB0040883 ((E)-10-Oxo-8-decenoic acid)

3D MOL for HMDB0040883 ((E)-10-Oxo-8-decenoic acid)

3D SDF for HMDB0040883 ((E)-10-Oxo-8-decenoic acid)

3D-SDF for HMDB0040883 ((E)-10-Oxo-8-decenoic acid)

PDB for HMDB0040883 ((E)-10-Oxo-8-decenoic acid)

3D PDB for HMDB0040883 ((E)-10-Oxo-8-decenoic acid)

SMILES for HMDB0040883 ((E)-10-Oxo-8-decenoic acid)

INCHI for HMDB0040883 ((E)-10-Oxo-8-decenoic acid)

Structure for HMDB0040883 ((E)-10-Oxo-8-decenoic acid)

3D Structure for HMDB0040883 ((E)-10-Oxo-8-decenoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra