Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:01:16 UTC

Update Date

2023-02-21 17:27:00 UTC

HMDB ID

HMDB0039533

Secondary Accession Numbers

HMDB39533

Metabolite Identification

Common Name

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

Description

(E)-10-Hydroxy-8-decenoic acid, also known as 10-hydroxy-8E-decenoate, belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain (E)-10-Hydroxy-8-decenoic acid has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make (e)-10-hydroxy-8-decenoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-10-Hydroxy-8-decenoic acid.

Structure

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

HMDB0039533
     RDKit          3D
(E)-10-Hydroxy-8-decenoic acid
 31 30  0  0  0  0  0  0  0  0999 V2000
    2.9712    1.3272   -1.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    1.1834   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721    2.0823    0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    0.1024    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738   -1.0691    1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -1.8976    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034   -1.2990   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284   -0.7222   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   -0.1588   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    0.4455   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759    0.4864    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330    1.0944    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8296    1.6098    0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    3.0711    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    0.5627    1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2748   -0.2260    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101   -0.7820    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   -1.7609    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -2.7654    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806   -2.3699   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -2.1890   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206   -0.6717   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149   -0.0133    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188   -1.5959    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372    0.6539   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789   -0.9363   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1695    0.8876   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835    0.0529    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    1.9701    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622    0.4179    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194    2.5099   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  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  2  0
 11 12  1  0
 12 13  1  0
  3 14  1  0
  4 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
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
M  END

HMDB0039533
     RDKit          3D
(E)-10-Hydroxy-8-decenoic acid
 31 30  0  0  0  0  0  0  0  0999 V2000
    2.9712    1.3272   -1.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    1.1834   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721    2.0823    0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    0.1024    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738   -1.0691    1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -1.8976    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034   -1.2990   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284   -0.7222   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   -0.1588   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    0.4455   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759    0.4864    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330    1.0944    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8296    1.6098    0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    3.0711    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    0.5627    1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2748   -0.2260    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101   -0.7820    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   -1.7609    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -2.7654    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806   -2.3699   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -2.1890   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206   -0.6717   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149   -0.0133    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188   -1.5959    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372    0.6539   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789   -0.9363   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1695    0.8876   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835    0.0529    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    1.9701    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622    0.4179    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194    2.5099   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  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  2  0
 11 12  1  0
 12 13  1  0
  3 14  1  0
  4 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
 11 28  1  0
 12 29  1  0
 12 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       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    HMDB0039533
HETATM    1  O1  UNL     1       2.971   1.327  -1.253  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.681   1.183  -0.041  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.772   2.082   0.499  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.299   0.102   0.729  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.474  -1.069   1.080  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.878  -1.898   0.025  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.903  -1.299  -0.911  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.328  -0.722  -0.226  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.204  -0.159  -1.292  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.457   0.446  -0.759  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.776   0.486   0.519  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.033   1.094   1.035  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.830   1.610   0.043  1.00  0.00           O  
HETATM   14  H1  UNL     1       2.018   3.071   0.613  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.634   0.563   1.718  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.275  -0.226   0.280  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.710  -0.782   1.867  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.170  -1.761   1.668  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.338  -2.765   0.525  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.681  -2.370  -0.595  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.465  -2.189  -1.494  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.321  -0.672  -1.682  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.015  -0.013   0.536  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.819  -1.596   0.268  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.637   0.654  -1.799  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.379  -0.936  -2.046  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.170   0.888  -1.449  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.083   0.053   1.231  1.00  0.00           H  
HETATM   29  H16 UNL     1      -3.707   1.970   1.671  1.00  0.00           H  
HETATM   30  H17 UNL     1      -4.562   0.418   1.738  1.00  0.00           H  
HETATM   31  H18 UNL     1      -4.619   2.510  -0.243  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5   15   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   11   27
CONECT   11   12   28
CONECT   12   13   29   30
CONECT   13   31
END

HMDB0039533
     RDKit          3D
(E)-10-Hydroxy-8-decenoic acid
 31 30  0  0  0  0  0  0  0  0999 V2000
    2.9712    1.3272   -1.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    1.1834   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721    2.0823    0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    0.1024    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738   -1.0691    1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -1.8976    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034   -1.2990   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284   -0.7222   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   -0.1588   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    0.4455   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759    0.4864    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330    1.0944    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8296    1.6098    0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    3.0711    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    0.5627    1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2748   -0.2260    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101   -0.7820    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   -1.7609    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -2.7654    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806   -2.3699   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -2.1890   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206   -0.6717   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149   -0.0133    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188   -1.5959    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372    0.6539   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789   -0.9363   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1695    0.8876   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835    0.0529    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    1.9701    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622    0.4179    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194    2.5099   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  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  2  0
 11 12  1  0
 12 13  1  0
  3 14  1  0
  4 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
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(e)-10-Hydroxy-8-decenoate	Generator
10-Hydroxy-8-decenoic acid, (e)-isomer	HMDB
10-Hydroxy-8E-decenoate	HMDB
10-Hydroxy-8-decenoic acid	HMDB

Chemical Formula

C₁₀H₁₈O₃

Average Molecular Weight

186.2481

Monoisotopic Molecular Weight

186.125594442

IUPAC Name

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

Traditional Name

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

CAS Registry Number

106541-97-3

SMILES

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

InChI Identifier

InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h5,7,11H,1-4,6,8-9H2,(H,12,13)/b7-5+

InChI Key

RCXJFGCVOBRFEH-FNORWQNLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Hydroxy fatty acid
Straight chain fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Hydroxy fatty acids (LMFA01050160 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039533)
Cytoplasm (HMDB: HMDB0039533)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039533)

Source

Exogenous

Exogenous (HMDB: HMDB0039533)

Food

Food (HMDB: HMDB0039533)

Plant (HMDB: HMDB0039533)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039533)

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	4173 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	1.6 g/L	ALOGPS
logP	2.27	ALOGPS
logP	1.95	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	4.89	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	52.37 m³·mol⁻¹	ChemAxon
Polarizability	21.89 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]+	146.897	31661259
DarkChem	[M-H]-	144.987	31661259
DeepCCS	[M+H]+	142.733	30932474
DeepCCS	[M-H]-	138.865	30932474
DeepCCS	[M-2H]-	175.82	30932474
DeepCCS	[M+Na]+	151.558	30932474
AllCCS	[M+H]+	143.2	32859911
AllCCS	[M+H-H2O]+	139.5	32859911
AllCCS	[M+NH4]+	146.7	32859911
AllCCS	[M+Na]+	147.7	32859911
AllCCS	[M-H]-	146.6	32859911
AllCCS	[M+Na-2H]-	148.0	32859911
AllCCS	[M+HCOO]-	149.7	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.	5.56 minutes	32390414
Predicted by Siyang on May 30, 2022	11.2711 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.51 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	34.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1895.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	286.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	135.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	191.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	270.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	424.8 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	424.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	125.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1023.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	382.1 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	1141.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	332.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	325.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	435.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	279.4 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	82.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-10-Hydroxy-8-decenoic acid	OC\C=C\CCCCCCC(O)=O	2766.9	Standard polar	33892256
(E)-10-Hydroxy-8-decenoic acid	OC\C=C\CCCCCCC(O)=O	1568.5	Standard non polar	33892256
(E)-10-Hydroxy-8-decenoic acid	OC\C=C\CCCCCCC(O)=O	1660.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-10-Hydroxy-8-decenoic acid,1TMS,isomer #1	C[Si](C)(C)OC/C=C/CCCCCCC(=O)O	1764.2	Semi standard non polar	33892256
(E)-10-Hydroxy-8-decenoic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCCC/C=C/CO	1676.8	Semi standard non polar	33892256
(E)-10-Hydroxy-8-decenoic acid,2TMS,isomer #1	C[Si](C)(C)OC/C=C/CCCCCCC(=O)O[Si](C)(C)C	1825.5	Semi standard non polar	33892256
(E)-10-Hydroxy-8-decenoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC/C=C/CCCCCCC(=O)O	1993.4	Semi standard non polar	33892256
(E)-10-Hydroxy-8-decenoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCCC/C=C/CO	1906.9	Semi standard non polar	33892256
(E)-10-Hydroxy-8-decenoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC/C=C/CCCCCCC(=O)O[Si](C)(C)C(C)(C)C	2270.4	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-Hydroxy-8-decenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9400000000-183de9a4184d36b1fcfd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-10-Hydroxy-8-decenoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00tu-5921000000-2c81e63392fd10f087c5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-10-Hydroxy-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-Hydroxy-8-decenoic acid 10V, Positive-QTOF	splash10-014r-0900000000-b96a9c1d31c947046317	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10-Hydroxy-8-decenoic acid 20V, Positive-QTOF	splash10-0gi0-2900000000-6555bb55401267764421	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10-Hydroxy-8-decenoic acid 40V, Positive-QTOF	splash10-0a59-9200000000-3051b8386989383218a6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10-Hydroxy-8-decenoic acid 10V, Negative-QTOF	splash10-000i-0900000000-6771fd18c7a0b3382bb0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10-Hydroxy-8-decenoic acid 20V, Negative-QTOF	splash10-05n0-1900000000-464a0c5ce8ea5e8966ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10-Hydroxy-8-decenoic acid 40V, Negative-QTOF	splash10-0a4l-9400000000-eedc911edfd9871a3f59	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10-Hydroxy-8-decenoic acid 10V, Negative-QTOF	splash10-000i-0900000000-7bd66655be0eeac08a70	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10-Hydroxy-8-decenoic acid 20V, Negative-QTOF	splash10-00kr-1900000000-ea55c944b151feab8089	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10-Hydroxy-8-decenoic acid 40V, Negative-QTOF	splash10-0a4l-9200000000-e58d778f40fca4213f61	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10-Hydroxy-8-decenoic acid 10V, Positive-QTOF	splash10-00li-9800000000-82069b00683f16bb92f0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10-Hydroxy-8-decenoic acid 20V, Positive-QTOF	splash10-067i-9100000000-e637b47ee0960023752d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-10-Hydroxy-8-decenoic acid 40V, Positive-QTOF	splash10-066u-9000000000-f81f4a1067d7cffe74e6	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+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

Cytoplasm
Extracellular

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

FDB019149

KNApSAcK ID

Not Available

Chemspider ID

4472166

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5312741

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1878131

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (E)-10-Hydroxy-8-decenoic acid (HMDB0039533)

MOL for HMDB0039533 ((E)-10-Hydroxy-8-decenoic acid)

3D MOL for HMDB0039533 ((E)-10-Hydroxy-8-decenoic acid)

3D SDF for HMDB0039533 ((E)-10-Hydroxy-8-decenoic acid)

3D-SDF for HMDB0039533 ((E)-10-Hydroxy-8-decenoic acid)

PDB for HMDB0039533 ((E)-10-Hydroxy-8-decenoic acid)

3D PDB for HMDB0039533 ((E)-10-Hydroxy-8-decenoic acid)

SMILES for HMDB0039533 ((E)-10-Hydroxy-8-decenoic acid)

INCHI for HMDB0039533 ((E)-10-Hydroxy-8-decenoic acid)

Structure for HMDB0039533 ((E)-10-Hydroxy-8-decenoic acid)

3D Structure for HMDB0039533 ((E)-10-Hydroxy-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