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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:12:04 UTC

Update Date

2023-02-21 17:25:06 UTC

HMDB ID

HMDB0036136

Secondary Accession Numbers

HMDB36136

Metabolite Identification

Common Name

4-Ethyloctanoic acid

Description

4-Ethyloctanoic acid, also known as 4-ethyloctanoate, 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 4-Ethyloctanoic acid.

Structure

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

HMDB0036136
     RDKit          3D
4-Ethyloctanoic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.0909   -0.9133   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    0.1507   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -0.3371   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    0.7344    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    0.3715   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    1.5807    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292    2.7277   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -0.8628    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -1.2604    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -1.5340   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -0.6207   -1.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383   -2.8400   -1.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655   -0.6252   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359   -0.9756    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399   -1.9193   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180    0.4688    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    1.0363   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901   -1.2509    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -0.6605   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    1.6019   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    1.1013    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9844    0.1698   -1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    1.4367    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221    1.8598    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896    3.4254   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    3.3314   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880    2.4286   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -0.6848    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -1.7029    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485   -2.1861    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2213   -0.5245    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -3.5269   -0.7292 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
  5  8  1  0
  8  9  1  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
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 12 32  1  0
M  END

HMDB0036136
     RDKit          3D
4-Ethyloctanoic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.0909   -0.9133   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    0.1507   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -0.3371   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    0.7344    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    0.3715   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    1.5807    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292    2.7277   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -0.8628    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -1.2604    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -1.5340   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -0.6207   -1.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383   -2.8400   -1.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655   -0.6252   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359   -0.9756    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399   -1.9193   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180    0.4688    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    1.0363   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901   -1.2509    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -0.6605   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    1.6019   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    1.1013    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9844    0.1698   -1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    1.4367    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221    1.8598    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896    3.4254   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    3.3314   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880    2.4286   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -0.6848    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -1.7029    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485   -2.1861    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2213   -0.5245    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -3.5269   -0.7292 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
  5  8  1  0
  8  9  1  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
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 12 32  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -5.338   0.001   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.003   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.669   0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.669   0.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.003   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.338   0.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.003   2.313   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000  -1.541   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.337  -2.313   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    2                                                            
CONECT   11    5   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0036136
HETATM    1  C1  UNL     1       4.091  -0.913  -0.455  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.105   0.151  -0.107  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.677  -0.337  -0.256  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.698   0.734   0.095  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.737   0.371  -0.014  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.546   1.581   0.381  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.229   2.728  -0.536  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.079  -0.863   0.751  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.518  -1.260   0.665  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.958  -1.534  -0.721  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.264  -0.621  -1.522  1.00  0.00           O  
HETATM   12  O2  UNL     1      -3.038  -2.840  -1.159  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.666  -0.625  -1.368  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.836  -0.976   0.369  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.640  -1.919  -0.565  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.218   0.469   0.954  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.270   1.036  -0.764  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.590  -1.251   0.354  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.578  -0.661  -1.315  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.909   1.602  -0.584  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.964   1.101   1.111  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.984   0.170  -1.089  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.616   1.437   0.405  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.222   1.860   1.418  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.490   3.425  -0.065  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.126   3.331  -0.737  1.00  0.00           H  
HETATM   27  H15 UNL     1      -0.788   2.429  -1.501  1.00  0.00           H  
HETATM   28  H16 UNL     1      -0.834  -0.685   1.814  1.00  0.00           H  
HETATM   29  H17 UNL     1      -0.506  -1.703   0.304  1.00  0.00           H  
HETATM   30  H18 UNL     1      -2.649  -2.186   1.260  1.00  0.00           H  
HETATM   31  H19 UNL     1      -3.221  -0.524   1.085  1.00  0.00           H  
HETATM   32  H20 UNL     1      -2.435  -3.527  -0.729  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    8   22
CONECT    6    7   23   24
CONECT    7   25   26   27
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   11   12
CONECT   12   32
END

HMDB0036136
     RDKit          3D
4-Ethyloctanoic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.0909   -0.9133   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    0.1507   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -0.3371   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    0.7344    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    0.3715   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    1.5807    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292    2.7277   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -0.8628    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -1.2604    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -1.5340   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -0.6207   -1.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383   -2.8400   -1.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655   -0.6252   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359   -0.9756    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399   -1.9193   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180    0.4688    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    1.0363   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901   -1.2509    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -0.6605   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    1.6019   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    1.1013    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9844    0.1698   -1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    1.4367    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221    1.8598    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896    3.4254   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    3.3314   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880    2.4286   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -0.6848    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -1.7029    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485   -2.1861    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2213   -0.5245    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -3.5269   -0.7292 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
  5  8  1  0
  8  9  1  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
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 12 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Ethyloctanoate	Generator
FEMA 3800	HMDB

Chemical Formula

C₁₀H₂₀O₂

Average Molecular Weight

172.2646

Monoisotopic Molecular Weight

172.146329884

IUPAC Name

4-ethyloctanoic acid

Traditional Name

4-ethyloctanoic acid

CAS Registry Number

16493-80-4

SMILES

CCCCC(CC)CCC(O)=O

InChI Identifier

InChI=1S/C10H20O2/c1-3-5-6-9(4-2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)

InChI Key

PWKJMPFEQOHBAC-UHFFFAOYSA-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
Branched 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

Not Available

Ontology

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0036136)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0036136)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036136)

Source

Exogenous

Food

Food (HMDB: HMDB0036136)

Exogenous (HMDB: HMDB0036136)

Endogenous

Animal

Animal (HMDB: HMDB0036136)

Endogenous (HMDB: HMDB0036136)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036136)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036136)

Lipid metabolism pathway (HMDB: HMDB0036136)

Cellular process

Cell signaling (HMDB: HMDB0036136)

Biochemical process

Lipid transport (HMDB: HMDB0036136)

Role

Biological role

Energy source (HMDB: HMDB0036136)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036136)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	110.00 °C. @ 1.00 mm Hg	The Good Scents Company Information System
Water Solubility	0	The Good Scents Company Information System
LogP	3.598 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	3.75	ALOGPS
logP	3.43	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	5.26	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	49.43 m³·mol⁻¹	ChemAxon
Polarizability	21.1 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]+	141.199	31661259
DarkChem	[M-H]-	138.838	31661259
DeepCCS	[M+H]+	140.852	30932474
DeepCCS	[M-H]-	137.297	30932474
DeepCCS	[M-2H]-	174.302	30932474
DeepCCS	[M+Na]+	149.662	30932474
AllCCS	[M+H]+	145.5	32859911
AllCCS	[M+H-H2O]+	141.6	32859911
AllCCS	[M+NH4]+	149.0	32859911
AllCCS	[M+Na]+	150.1	32859911
AllCCS	[M-H]-	145.2	32859911
AllCCS	[M+Na-2H]-	147.1	32859911
AllCCS	[M+HCOO]-	149.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Ethyloctanoic acid	CCCCC(CC)CCC(O)=O	2193.7	Standard polar	33892256
4-Ethyloctanoic acid	CCCCC(CC)CCC(O)=O	1289.8	Standard non polar	33892256
4-Ethyloctanoic acid	CCCCC(CC)CCC(O)=O	1332.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Ethyloctanoic acid,1TMS,isomer #1	CCCCC(CC)CCC(=O)O[Si](C)(C)C	1382.5	Semi standard non polar	33892256
4-Ethyloctanoic acid,1TBDMS,isomer #1	CCCCC(CC)CCC(=O)O[Si](C)(C)C(C)(C)C	1608.2	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 - 4-Ethyloctanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-052e-9400000000-39456f38a22fa999c2e2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Ethyloctanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-05ia-9310000000-58e06c93cedf931e30c2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Ethyloctanoic 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Ethyloctanoic acid 40V, Negative-QTOF	splash10-0udl-9000000000-bf91145da800a1f1ce58	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Ethyloctanoic acid 10V, Negative-QTOF	splash10-00di-0900000000-dfcc903bbb4504c08e06	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Ethyloctanoic acid 20V, Negative-QTOF	splash10-00di-0900000000-34f42a1ff62076494207	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyloctanoic acid 10V, Positive-QTOF	splash10-05fr-1900000000-9155d6249f51eb415970	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyloctanoic acid 20V, Positive-QTOF	splash10-05di-5900000000-52ecfcd214864a939fde	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyloctanoic acid 40V, Positive-QTOF	splash10-052f-9000000000-13d2b06d328a7ea0603e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyloctanoic acid 10V, Negative-QTOF	splash10-00di-0900000000-891c6d74346a35184a26	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyloctanoic acid 20V, Negative-QTOF	splash10-00fr-1900000000-ef48d452ec5c422fa8cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyloctanoic acid 40V, Negative-QTOF	splash10-0a4i-9300000000-9364cd041fc818323a12	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyloctanoic acid 10V, Positive-QTOF	splash10-0a4i-9200000000-1d1117e32939574622dc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyloctanoic acid 20V, Positive-QTOF	splash10-0a4i-9000000000-bb0bf26efb37ad534310	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyloctanoic acid 40V, Positive-QTOF	splash10-0a4l-9000000000-b75cb0e5595e7286ce30	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyloctanoic acid 10V, Negative-QTOF	splash10-00di-0900000000-981f59621db466b14856	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyloctanoic acid 20V, Negative-QTOF	splash10-00fr-3900000000-024ef8d4c7b32d36cb53	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyloctanoic acid 40V, Negative-QTOF	splash10-054p-9400000000-802de7eccc7ba327991a	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

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

FDB014985

KNApSAcK ID

Not Available

Chemspider ID

55713

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61840

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1515051

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 4-Ethyloctanoic acid (HMDB0036136)

MOL for HMDB0036136 (4-Ethyloctanoic acid)

3D MOL for HMDB0036136 (4-Ethyloctanoic acid)

3D SDF for HMDB0036136 (4-Ethyloctanoic acid)

3D-SDF for HMDB0036136 (4-Ethyloctanoic acid)

PDB for HMDB0036136 (4-Ethyloctanoic acid)

3D PDB for HMDB0036136 (4-Ethyloctanoic acid)

SMILES for HMDB0036136 (4-Ethyloctanoic acid)

INCHI for HMDB0036136 (4-Ethyloctanoic acid)

Structure for HMDB0036136 (4-Ethyloctanoic acid)

3D Structure for HMDB0036136 (4-Ethyloctanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra