MiMeDB: Showing metabocard for Pelargonic acid (MMDBc0000157)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-10-27 23:37:57 UTC

Update Date

2024-09-28 00:05:42 UTC

Metabolite ID

MMDBc0000157

Metabolite Identification

Common Name

Pelargonic acid

Description

Pelargonic acid, or nonanoic acid, is a fatty acid which occurs naturally as esters is the oil of pelargonium. Synthetic esters, such as methyl nonanoate, are used as flavorings. Pelargonic acid is an organic compound composed of a nine-carbon chain terminating in a carboxylic acid. It is an oily liquid with an unpleasant, rancid odor. It is nearly insoluble in water, but well soluble in chloroform and ether. The derivative 4-nonanoylmorpholine is an ingredient in some pepper sprays.

Structure

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

HMDB0000847
     RDKit          3D
Pelargonic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.8716   -1.0438   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394    0.3571   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672    0.8557    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893    0.0881    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506    0.7518    1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    0.0808    1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    0.0909   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -0.5669    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867   -0.6386   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968   -1.1251   -2.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -0.1600   -1.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3933   -1.3971    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619   -1.0554   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -1.7030   -1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3271    1.0378   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609    0.5332   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    1.9198    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208    0.8890    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939   -0.9724    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    0.0729   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525    1.8278    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684    0.6981    2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -0.9387    1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922    0.6602    2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572   -0.5019   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    1.1398   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311   -1.5479    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    0.0755    0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364    0.5723   -0.4675 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  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 11 29  1  0
M  END

HMDB0000847
     RDKit          3D
Pelargonic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.8716   -1.0438   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394    0.3571   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672    0.8557    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893    0.0881    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506    0.7518    1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    0.0808    1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    0.0909   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -0.5669    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867   -0.6386   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968   -1.1251   -2.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -0.1600   -1.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3933   -1.3971    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619   -1.0554   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -1.7030   -1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3271    1.0378   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609    0.5332   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    1.9198    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208    0.8890    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939   -0.9724    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    0.0729   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525    1.8278    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684    0.6981    2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -0.9387    1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922    0.6602    2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572   -0.5019   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    1.1398   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311   -1.5479    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    0.0755    0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364    0.5723   -0.4675 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  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 11 29  1  0
M  END

COMPND    HMDB0000847
HETATM    1  C1  UNL     1      -3.872  -1.044  -0.346  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.439   0.357  -0.614  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.367   0.856   0.301  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.089   0.088   0.279  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.151   0.752   1.262  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.190   0.081   1.342  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.849   0.091  -0.017  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.215  -0.567   0.183  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.987  -0.639  -1.054  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.497  -1.125  -2.098  1.00  0.00           O  
HETATM   11  O2  UNL     1       5.288  -0.160  -1.082  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.393  -1.397   0.578  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.962  -1.055  -0.141  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.651  -1.703  -1.219  1.00  0.00           H  
HETATM   15  H4  UNL     1      -4.327   1.038  -0.427  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.161   0.533  -1.674  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.130   1.920   0.067  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.721   0.889   1.370  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.194  -0.972   0.592  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.660   0.073  -0.738  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.053   1.828   1.041  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.568   0.698   2.307  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.152  -0.939   1.735  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.892   0.660   2.010  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.257  -0.502  -0.749  1.00  0.00           H  
HETATM   26  H15 UNL     1       1.990   1.140  -0.333  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.031  -1.548   0.653  1.00  0.00           H  
HETATM   28  H17 UNL     1       3.753   0.075   0.933  1.00  0.00           H  
HETATM   29  H18 UNL     1       5.636   0.572  -0.467  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   10   11
CONECT   11   29
END

HMDB0000847
     RDKit          3D
Pelargonic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.8716   -1.0438   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394    0.3571   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672    0.8557    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893    0.0881    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506    0.7518    1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    0.0808    1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    0.0909   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -0.5669    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867   -0.6386   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968   -1.1251   -2.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -0.1600   -1.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3933   -1.3971    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619   -1.0554   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -1.7030   -1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3271    1.0378   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609    0.5332   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    1.9198    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208    0.8890    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939   -0.9724    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    0.0729   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525    1.8278    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684    0.6981    2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -0.9387    1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922    0.6602    2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572   -0.5019   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    1.1398   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311   -1.5479    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    0.0755    0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364    0.5723   -0.4675 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  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 11 29  1  0
M  END

Synonyms

Value	Source
1-Nonanoic acid	ChEBI
1-Octanecarboxylic acid	ChEBI
CH3-[CH2]7-COOH	ChEBI
N-Nonanoic acid	ChEBI
Nonanoate	ChEBI
Nonansaeure	ChEBI
Nonoic acid	ChEBI
Nonylic acid	ChEBI
Pelargic acid	ChEBI
Pelargon	ChEBI
Pelargonsaeure	ChEBI
Pergonic acid	ChEBI
1-Nonanoate	Generator
1-Octanecarboxylate	Generator
N-Nonanoate	Generator
Nonanoic acid	Generator
Nonoate	Generator
Nonylate	Generator
Pelargate	Generator
Pergonate	Generator
Pelargonate	Generator
Cirrasol 185a	HMDB
Emery 1202	HMDB
Emery'S L-114	HMDB
Emfac 1202	HMDB
Hexacid C-9	HMDB
N-Nonoate	HMDB
N-Nonoic acid	HMDB
N-Nonylate	HMDB
N-Nonylic acid	HMDB
N-Pelargonate	HMDB
N-Pelargonic acid	HMDB
Pelargonic acid, calcium salt	HMDB
Potassium nonanoate	HMDB
Pelargonic acid, cadmium salt	HMDB
Pelargonic acid, sodium salt	HMDB
Pelargonic acid, zinc salt	HMDB
Pelargonic acid, aluminum salt	HMDB
Pelargonic acid, potassium salt	HMDB
FA(9:0)	HMDB
Pelargonic acid	ChEBI

Molecular Formula

C₉H₁₈O₂

Average Mass

158.238

Monoisotopic Mass

158.13067982

IUPAC Name

nonanoic acid

Traditional Name

nonanoic acid

CAS Registry Number

112-05-0

SMILES

CCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)

InChI Key

FBUKVWPVBMHYJY-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
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

medium-chain fatty acid (CHEBI:29019 )
straight-chain saturated fatty acid (CHEBI:29019 )
Straight chain fatty acids (C01601 )
Straight chain fatty acids (LMFA01010009 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.28 g/L	ALOGPS
logP	3.47	ALOGPS
logP	3.14	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	5.23	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	44.88 m³·mol⁻¹	ChemAxon
Polarizability	19.49 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-014i-0910000000-29827f2f9240f991b625	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-014i-2920000000-8730f6690cd20a58fcfc	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-03di-9200000000-0842bd1d3fcea3f9f005	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-08ml-9000000000-f9b45b786372be8b75d6	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-0930000000-30578d3edfa20cedf0e8	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-0910000000-29827f2f9240f991b625	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-014i-2920000000-8730f6690cd20a58fcfc	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-0910000000-2e292fa3a6e414ce582a	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-059f-9100000000-aaba2a9436e55f8d4c46	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-06du-9200000000-bffc58a95ef321200ab9	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-06	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0k9l-9400000000-fb4f24d4e9b0b4685763	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0006-9000000000-a3d26c56923a3cdddf9c	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0006-9000000000-a6e0c758ef2e822a5d73	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positive	splash10-03di-9200000000-0842bd1d3fcea3f9f005	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-08ml-9000000000-141c2435131c4b235390	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-0a4i-0900000000-2ea046a2e7b029c3cd81	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-0a4i-0900000000-1efff6d47779ec04f434	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-0a4i-6900000000-bcf3e35c2fbd86e670f0	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-056r-9000000000-9c72ae1d7f8e978ec7f8	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-004i-9000000000-c052a9b360e11f6a6eb9	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4i-0900000000-2ea046a2e7b029c3cd81	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4i-0900000000-1efff6d47779ec04f434	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4i-6900000000-bcf3e35c2fbd86e670f0	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-056r-9000000000-9c72ae1d7f8e978ec7f8	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-9000000000-c052a9b360e11f6a6eb9	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , negative	splash10-0a4i-0900000000-b56762cc671f243abe6f	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-014r-9000000000-ae54c10a9e1b7264831e	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-052r-9500000000-65dcbde71c36004a3676	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-8ddcc5d65e84f9048b88	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-2b95d53127d2c88c6b0c	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06r6-6900000000-e3f666b3dcf9b3b1c2fe	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-8432ab96716adadb8d13	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-32f3915adea9c27b0b74	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bti-1900000000-2ffdf4f1d36a54e86be1	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9200000000-647e33e0c7198b77f78b	2015-04-25	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-08ml-9000000000-e02b73fd7a397aa0b40b	2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		2014-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		2014-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, CDCl₃, experimental)		2016-10-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, CDCl₃, experimental)		2016-10-22	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Epidermis
Feces
Saliva
Sweat

Tissue Locations

Epidermis

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0193962	Acyl-coenzyme A synthetase ACSM1, mitochondrial	Unknown	Q08AH1	Homo sapiens
MMDBp0195070	Acyl-coenzyme A synthetase ACSM6, mitochondrial	Unknown	Q6P461	Homo sapiens
MMDBp0195466	Acyl-coenzyme A synthetase ACSM2A, mitochondrial	Unknown	Q08AH3	Homo sapiens
MMDBp0195467	Acyl-coenzyme A synthetase ACSM2B, mitochondrial	Unknown	Q68CK6	Homo sapiens
MMDBp0195468	Acyl-coenzyme A synthetase ACSM3, mitochondrial	Unknown	Q53FZ2	Homo sapiens
MMDBp0195469	Acyl-coenzyme A synthetase ACSM5, mitochondrial	Unknown	Q6NUN0	Homo sapiens
MMDBp0195868	Acyl-coenzyme A synthetase ACSM4, mitochondrial	Unknown	P0C7M7	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0004772	13-L-Hydroperoxylinoleic acid	Pelargonic acid	Not Available		VMH	11408659 11686005
MMDBr0009163	Pelargonic acid	Nonanoyl-CoA	acyl-CoA synthetase medium-chain family member 1		VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	1		Microbial culture

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Astacidea	FooDB	31437929
Animal	Meat	Sheep	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Egg	Gallus gallus	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Rib	Domestic pig	FooDB	31437929
Animal		Gadiformes	FooDB	31437929
Animal	Meat	Turkey	FooDB	31437929
Animal	Meat and skin	Chicken	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Fat	Sus scrofa domestica	FooDB	31437929
Animal		Gadus	FooDB	31437929
Animal		Microstomus kitt	FooDB	31437929
Animal	Egg	Anas platyrhynchos	FooDB	31437929
Animal		Clupeinae	FooDB	31437929
Animal		Mytilidae	FooDB	31437929
Animal	Leg meat	Domestic pig	FooDB	31437929
Animal		Mountain hare	FooDB	31437929
Animal	Meat	Rock ptarmigan	FooDB	31437929
Animal	Egg	Gallus gallus	FooDB	31437929
Animal		Hippoglossus hippoglossus	FooDB	31437929
Animal	Meat and skin	Chicken	FooDB	31437929
Animal		Squalus acanthias	FooDB	31437929
Animal	Tongue	Cattle	FooDB	31437929
Animal	Heart	Chicken	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Kidney	Domestic pig	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Leg	Ranidae	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Octopus vulgaris	FooDB	31437929
Animal	Meat	Sheep	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Oil	Melanogrammus aeglefinus	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Fillet	Sebastes viviparus	FooDB	31437929
Animal	Tongue	Cattle	FooDB	31437929
Animal	Hand with rind	Domestic pig	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Rib	Domestic pig	FooDB	31437929
Animal	Oil	Gadus	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat and skin	Chicken	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Abramis brama	FooDB	31437929
Animal		Clupeinae	FooDB	31437929
Animal	Egg	Anser sp.	FooDB	31437929
Animal		Microstomus kitt	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Pleuronectiformes	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat	Chicken	FooDB	31437929
Animal	Egg	Gallus gallus	FooDB	31437929
Animal	Heart	Cattle	FooDB	31437929
Animal	Meat	Sheep	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal		Anarhichas lupus	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Tongue	Domestic pig	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Liver	Cattle	FooDB	31437929
Animal	Meat	Sheep	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Scombridae	FooDB	31437929
Animal		Melanogrammus aeglefinus	FooDB	31437929
Animal	Rib	Domestic pig	FooDB	31437929
Animal	Meat		FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Tongue	Domestic pig	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Hand	Domestic pig	FooDB	31437929
Animal	Milk	Homo sapiens	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Fllet	Gadus	FooDB	31437929
Animal	Fat	Cattle	FooDB	31437929
Animal	Meat		FooDB	31437929
Animal	Meat and skin	Chicken	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Salmonidae	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Fat	Anser sp.	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat and skin	Chicken	FooDB	31437929
Animal	Egg	Gallus gallus	FooDB	31437929
Animal	Meat	Sheep	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Heart	Domestic pig	FooDB	31437929
Animal		Nephropidae	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Liver	Chicken	FooDB	31437929
Animal	Fillet	Molva molva	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Liver		FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Milk	Bos taurus	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal		Pollachius	FooDB	31437929
Animal	Hand	Domestic pig	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat and skin	Domestic pig	FooDB	31437929
Animal		Trisopterus esmarkii	FooDB	31437929
Animal	Fillet	Gadus	FooDB	31437929
Animal	Milk	Homo sapiens	FooDB	31437929
Animal	Meat and skin	Chicken	FooDB	31437929
Animal	Liver	Domestic pig	FooDB	31437929
Animal		Esox lucius	FooDB	31437929
Animal		Reinhardtius hippoglossoides	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Belone belone	FooDB	31437929
Animal		Salmonidae	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal		Gastropoda	FooDB	31437929
Animal	Meat	Sheep	FooDB	31437929
Animal	Egg	Gallus gallus	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Merlangius merlangus	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal		Limanda limanda	FooDB	31437929
Animal		Nephropidae	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Heart	Cattle	FooDB	31437929
Animal	Meat	Pigeon	FooDB	31437929
Animal	Liver		FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Scophthalmus maximus	FooDB	31437929
Animal	Shoulder	Domestic pig	FooDB	31437929
Animal	Meat	Turkey	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Anguilliformes	FooDB	31437929
Animal	Liver	Cattle	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Fillet	Pollachius	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Hand	Domestic pig	FooDB	31437929
Animal	Milk	Capra aegagrus hircus	FooDB	31437929
Animal		Caridea	FooDB	31437929
Animal	Meat and skin	Domestic pig	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat and skin	Chicken	FooDB	31437929
Animal	Liver	Domestic pig	FooDB	31437929
Animal	Liver	Gadus	FooDB	31437929
Animal		Eucheuma	FooDB	31437929
Animal		Reinhardtius hippoglossoides	FooDB	31437929
Animal		Chicken	FooDB	31437929
Animal	Milk	Homo sapiens	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat and skin		FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Meat	Brachyura	FooDB	31437929
Animal		Salvelinus	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal		Acipenseridae	FooDB	31437929
Animal		Oncorhynchus mykiss	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Meat	Sheep	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Egg	Gallus gallus	FooDB	31437929
Animal		Thunnus	FooDB	31437929
Animal	Fillet	Micromesistius poutassou	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Fillet	Siluriformes	FooDB	31437929
Animal		Perciformes	FooDB	31437929
Animal	Meat	Pigeon	FooDB	31437929
Animal	Meat and skin	Domestic pig	FooDB	31437929
Animal		Nephrops norvegicus	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Thymus	Cattle	FooDB	31437929
Animal	Neck	Domestic pig	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat and skin	Turkey	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Clupeinae	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Kidney	Cattle	FooDB	31437929
Animal	Fillet	Pollachius	FooDB	31437929
Animal		Saccharina japonica	FooDB	31437929
Animal	Liver	Domestic pig	FooDB	31437929
Animal	Hind leg without rind	Domestic pig	FooDB	31437929
Animal	Egg	Gallus gallus	FooDB	31437929
Animal		Caridea	FooDB	31437929
Animal	Meat and skin	Domestic pig	FooDB	31437929
Animal	Meat and skin	Chicken	FooDB	31437929
Animal	Meat and skin		FooDB	31437929
Animal	Roe	Gadus	FooDB	31437929
Animal	Meat		FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Cyclopteridae	FooDB	31437929
Animal		Salvelinus namaycush	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Brachyura	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Acipenseridae	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat	Sheep	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Fat	Cattle	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Egg	Gallus gallus	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Lota lota	FooDB	31437929
Animal	Thymus	Sheep	FooDB	31437929
Animal		Coregonus	FooDB	31437929
Animal	Meat and skin	Domestic pig	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Rib	Domestic pig	FooDB	31437929
Animal	Meat	Turkey	FooDB	31437929
Animal	Meat	Chicken	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal	Fat	Sus scrofa	FooDB	31437929
Animal		Mytilidae	FooDB	31437929
Animal	Fat	Cattle	FooDB	31437929
Animal		Clupeinae	FooDB	31437929
Animal	Tongue	Cattle	FooDB	31437929
Animal	Meat	Cattle	FooDB	31437929
Animal	Leg with knuckle	Domestic pig	FooDB	31437929
Animal	Meat and skin	Domestic pig	FooDB	31437929
Animal	Egg	Gallus gallus	FooDB	31437929
Animal		Oncorhynchus mykiss	FooDB	31437929
Animal	Meat	Chicken	FooDB	31437929
Animal	Kidney	Cattle	FooDB	31437929
Animal	Meat		FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Pleuronectidae	FooDB	31437929
Animal		Sebastes alutus	FooDB	31437929
Animal	Meat	Domestic pig	FooDB	31437929
Animal		Sander lucioperca	FooDB	31437929
Animal	Neck	Domestic pig	FooDB	31437929
Food			FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food			FooDB	31437929
Food			FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food			FooDB	31437929
Food			FooDB	31437929
Food			FooDB	31437929
Food			FooDB	31437929
Food	Coffee	Coffea arabica	FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food		Coffea arabica	FooDB	31437929
Food			FooDB	31437929
Food			FooDB	31437929
Food			FooDB	31437929
Food	Coffee	Coffea canephora	FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food			FooDB	31437929
Food		Coffea canephora	FooDB	31437929
Food			FooDB	31437929
Food			FooDB	31437929
Food			FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food			FooDB	31437929
Food			FooDB	31437929
Food			FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food	Cocoa products	Theobroma cacao	FooDB	31437929
Food			FooDB	31437929
Food			FooDB	31437929
Plant	Fruit	Ananas comosus	FooDB	31437929
Plant	Seed	Medicago sativa	FooDB	31437929
Plant	Oil	Cocos nucifera	FooDB	31437929
Plant	Fruit	Fragaria x ananassa	FooDB	31437929
Plant	Fruit	Prunus persica	FooDB	31437929
Plant	Nut	Pinus	FooDB	31437929
Plant	Seed	Foeniculum vulgare	FooDB	31437929
Plant	Plant	Malus pumila	FooDB	31437929
Plant	Fruit	Cucumis melo	FooDB	31437929
Plant	Root	Raphanus sativus var. longipinnatus	FooDB	31437929
Plant	Fruit	Vaccinium vitis-idaea	FooDB	31437929
Plant		Spinacia oleracea	FooDB	31437929
Plant	Leaves	Laurus nobilis	FooDB	31437929
Plant	Fruit	Ribes rubrum	FooDB	31437929
Plant		Brassica oleracea	FooDB	31437929
Plant		Brassica oleracea var. botrytis	FooDB	31437929
Plant	Fruit	Sambucus	FooDB	31437929
Plant		Cantharellus cibarius	FooDB	31437929
Plant	Fruit	Capsicum annuum	FooDB	31437929
Plant	Nut	Corylus	FooDB	31437929
Plant		Manihot esculenta	FooDB	31437929
Plant		Scorzonera hispanica	FooDB	31437929
Plant		Ipomoea batatas	FooDB	31437929
Plant	Seed	Phaseolus vulgaris	FooDB	31437929
Plant	Oil	Helianthus annuus	FooDB	31437929
Plant	Seed oil	Vitis	FooDB	31437929
Plant	Seed	Glycine max	FooDB	31437929
Plant		Lactuca sativa	FooDB	31437929
Plant		Brassica oleracea var. gemmifera	FooDB	31437929
Plant	Fruit	Ficus carica	FooDB	31437929
Plant	Fruit	Passiflora edulis	FooDB	31437929
Plant	Fruit	Actinidia chinensis	FooDB	31437929
Plant		Musa x paradisiaca	FooDB	31437929
Plant		Allium	FooDB	31437929
Plant		Abelmoschus esculentus	FooDB	31437929
Plant		Lens culinaris	FooDB	31437929
Plant	Leaves	Apium graveolens var. secalinum	FooDB	31437929
Plant	Fruit	Citrus x paradisi	FooDB	31437929
Plant	Root	Daucus carota ssp. sativus	FooDB	31437929
Plant	Root	Zingiber officinale	FooDB	31437929
Plant	Fruit	Mangifera indica	FooDB	31437929
Plant	Nut	Arachis hypogaea	FooDB	31437929
Plant		Pisum sativum	FooDB	31437929
Plant		Cichorium intybus	FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant	Seed	Medicago sativa	FooDB	31437929
Plant	Shoot	Asparagus officinalis	FooDB	31437929
Plant	Fruit	Phoenix dactylifera	FooDB	31437929
Plant	Fruit	Prunus persica	FooDB	31437929
Plant		Rorippa nasturtium-aquaticum	FooDB	31437929
Plant	Root	Raphanus sativus var. longipinnatus	FooDB	31437929
Plant	Juice	Citrus limon	FooDB	31437929
Plant		Sinapis alba	FooDB	31437929
Plant	Seed	Glycine max	FooDB	31437929
Plant		Carica papaya	FooDB	31437929
Plant	Fruit	Malus	FooDB	31437929
Plant	Fruit	Solanum lycopersicum	FooDB	31437929
Plant		Cynara scolymus	FooDB	31437929
Plant		Brassica oleracea	FooDB	31437929
Plant	Fruit	Ribes rubrum	FooDB	31437929
Plant		Brassica oleracea var. botrytis	FooDB	31437929
Plant	Oil	Juglans	FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant		Lepidium sativum	FooDB	31437929
Plant		Petroselinum crispum	FooDB	31437929
Plant	Fruit	Capsicum annuum	FooDB	31437929
Plant	Fruit	Ribes nigrum	FooDB	31437929
Plant		Pastinaca sativa	FooDB	31437929
Plant	Fruit	Vitis	FooDB	31437929
Plant	Seed	Helianthus annuus	FooDB	31437929
Plant	Fruit	Cucumis melo	FooDB	31437929
Plant	Root	Beta vulgaris var. rubra	FooDB	31437929
Plant	Fruit	Hibiscus sabdariffa	FooDB	31437929
Plant	Sprout	Glycine max	FooDB	31437929
Plant		Brassica oleracea var. gongylodes	FooDB	31437929
Plant		Lactuca sativa	FooDB	31437929
Plant	Fruit	Cucumis sativus	FooDB	31437929
Plant	Fruit	Fragaria x ananassa	FooDB	31437929
Plant	Juice	Prunus	FooDB	31437929
Plant		Anethum graveolens	FooDB	31437929
Plant		Agaricus bisporus	FooDB	31437929
Plant	Oil	Sesamum orientale	FooDB	31437929
Plant	Fruit	Capsicum annuum	FooDB	31437929
Plant		Allium	FooDB	31437929
Plant	Fruit	Citrus aurantiifolia	FooDB	31437929
Plant		Brassica oleracea var. gemmifera	FooDB	31437929
Plant	Flour	Solanum tuberosum	FooDB	31437929
Plant	Fruit	Citrus reticulata	FooDB	31437929
Plant		Helianthus tuberosus	FooDB	31437929
Plant	Root	Armoracia rusticana	FooDB	31437929
Plant	Leaves		FooDB	31437929
Plant		Brassica oleracea var. italica	FooDB	31437929
Plant	Root	Foeniculum vulgare	FooDB	31437929
Plant	Fruit	Capsicum annuum	FooDB	31437929
Plant	Peel	Citrus limon	FooDB	31437929
Plant	Fruit	Litchi chinensis	FooDB	31437929
Plant		Brassica oleracea var. sabauda	FooDB	31437929
Plant	Fruit	Solanum lycopersicum	FooDB	31437929
Plant	Fruit	Ficus carica	FooDB	31437929
Plant	Powder	Rosa	FooDB	31437929
Plant	Oil	Linum usitatissimum	FooDB	31437929
Plant	Fruit	Solanum melongena	FooDB	31437929
Plant	Fruit	Punica granatum	FooDB	31437929
Plant	Fruit	Physalis	FooDB	31437929
Plant	Seed	Coriandrum sativum	FooDB	31437929
Plant	Fruit	Cucumis melo	FooDB	31437929
Plant		Brassica napus	FooDB	31437929
Plant	Nut	Pistacia vera	FooDB	31437929
Plant	Oil	Gossypium	FooDB	31437929
Plant	Fruit	Persea americana	FooDB	31437929
Plant	Fruit	Diospyros	FooDB	31437929
Plant	Juice	Prunus	FooDB	31437929
Plant	Fruit	Fragaria x ananassa	FooDB	31437929
Plant	Fruit	Prunus domestica	FooDB	31437929
Plant		Brassica oleracea	FooDB	31437929
Plant	Shoot	Asparagus officinalis	FooDB	31437929
Plant	Fruit	Malus pumila	FooDB	31437929
Plant		Allium ampeloprasum	FooDB	31437929
Plant	Fruit	Capsicum annuum	FooDB	31437929
Plant		Lactuca sativa	FooDB	31437929
Plant	Fruit	Prunus armeniaca	FooDB	31437929
Plant	Oil	Carthamus tinctorius	FooDB	31437929
Plant	Fruit	Sechium edule	FooDB	31437929
Plant	Nut	Carya illinoinensis	FooDB	31437929
Plant		Brassica rapa var. rapa	FooDB	31437929
Plant	Fruit	Ananas comosus	FooDB	31437929
Plant		Solanum tuberosum	FooDB	31437929
Plant	Fruit	Rubus x loganobaccus	FooDB	31437929
Plant	Fruit	Citrus sinensis	FooDB	31437929
Plant	Root	Daucus carota ssp. sativus	FooDB	31437929
Plant		Ipomoea batatas	FooDB	31437929
Plant	Bean sprout	Vigna radiata	FooDB	31437929
Plant	Shoot	Apium graveolens var. rapaceum	FooDB	31437929
Plant	Fruit	Solanum lycopersicum	FooDB	31437929
Plant	Seed	Linum usitatissimum	FooDB	31437929
Plant		Brassica rapa var. chinensis	FooDB	31437929
Plant	Fruit	Rosa	FooDB	31437929
Plant		Lens culinaris	FooDB	31437929
Plant	Seed	Sesamum orientale	FooDB	31437929
Plant	Fruit	Citrus limon	FooDB	31437929
Plant	Fruit	Cucurbita	FooDB	31437929
Plant	Seed	Pisum sativum	FooDB	31437929
Plant	Plant	Cinnamomum aromaticum	FooDB	31437929
Plant		Brassica oleracea var. italica	FooDB	31437929
Plant	Fruit	Capsicum annuum var. annuum	FooDB	31437929
Plant	Nut	Bertholletia excelsa	FooDB	31437929
Plant	Bean	Phaseolus vulgaris	FooDB	31437929
Plant	Juice	Vitis	FooDB	31437929
Plant	Leaves	Taraxacum officinale	FooDB	31437929
Plant		Cichorium intybus	FooDB	31437929
Plant	Fruit	Cucumis melo	FooDB	31437929
Plant	Fruit	Prunus	FooDB	31437929
Plant		Anethum graveolens	FooDB	31437929
Plant		Brassica rapa	FooDB	31437929
Plant	Fruit	Citrus reticulata	FooDB	31437929
Plant	Fruit	Pyrus communis	FooDB	31437929
Plant	Oil	Arachis hypogaea	FooDB	31437929
Plant	Oil	Brassica napus var. napus	FooDB	31437929
Plant	Fruit	Malus pumila	FooDB	31437929
Plant	Oil	Carthamus tinctorius	FooDB	31437929
Plant	Oil	Cocos nucifera	FooDB	31437929
Plant	Fruit	Prunus armeniaca	FooDB	31437929
Plant	Leaves	Coriandrum sativum	FooDB	31437929
Plant	Seed	Theobroma cacao	FooDB	31437929
Plant		Juglans nigra	FooDB	31437929
Plant		Solanum tuberosum	FooDB	31437929
Plant	Juice	Ribes nigrum	FooDB	31437929
Plant	Seed	Papaver	FooDB	31437929
Plant	Seed	Vigna radiata	FooDB	31437929
Plant	Leaves	Camellia sinensis	FooDB	31437929
Plant	Fruit	Prunus domestica	FooDB	31437929
Plant		Annona cherimola	FooDB	31437929
Plant	Fruit	Prunus persica var. nucipersica	FooDB	31437929
Plant	Fruit	Solanum lycopersicum	FooDB	31437929
Plant	Flour	Glycine max	FooDB	31437929
Plant	Fruit	Citrullus lanatus	FooDB	31437929
Plant		Lens culinaris	FooDB	31437929
Plant	Plant	Origanum vulgare	FooDB	31437929
Plant		Cichorium endivia	FooDB	31437929
Plant	Seed	Sesamum orientale	FooDB	31437929
Plant	Seed	Pisum sativum	FooDB	31437929
Plant	Juice	Fragaria x ananassa	FooDB	31437929
Plant	Shoot	Phyllostachys edulis	FooDB	31437929
Plant		Allium schoenoprasum	FooDB	31437929
Plant	Fruit	Vitis	FooDB	31437929
Plant	Bean	Phaseolus vulgaris	FooDB	31437929
Plant	Fruit	Cucurbita	FooDB	31437929
Plant	Oil	Elaeis	FooDB	31437929
Plant	Oil	Brassica napus var. napus	FooDB	31437929
Plant		Anthriscus cerefolium	FooDB	31437929
Plant		Brassica oleracea var. botrytis	FooDB	31437929
Plant	Juice	Sambucus	FooDB	31437929
Plant		Brassica oleracea var. gemmifera	FooDB	31437929
Plant		Brassica napus var. pabularia	FooDB	31437929
Plant		Eriobotrya japonica	FooDB	31437929
Plant	Fruit	Malus pumila	FooDB	31437929
Plant		Rheum rhabarbarum	FooDB	31437929
Plant	Fruit	Averrhoa carambola	FooDB	31437929
Plant	Powder	Allium sativum	FooDB	31437929
Plant	Fruit	Cocos nucifera	FooDB	31437929
Plant	Leaves	Coriandrum sativum	FooDB	31437929
Plant	Fruit	Vaccinium	FooDB	31437929
Plant		Beta vulgaris ssp. cicla	FooDB	31437929
Plant	Bean sprout	Phaseolus vulgaris	FooDB	31437929
Plant	Seed	Cicer arietinum	FooDB	31437929
Plant		Solanum tuberosum	FooDB	31437929
Plant	Juice	Ribes nigrum	FooDB	31437929
Plant		Rumex acetosa	FooDB	31437929
Plant	Fruit	Citrus sinensis	FooDB	31437929
Plant		Piper nigrum	FooDB	31437929
Plant		Citrus japonica	FooDB	31437929
Plant		Spinacia oleracea	FooDB	31437929
Plant	Oil	Glycine max	FooDB	31437929
Plant	Fruit	Vaccinium myrtillus	FooDB	31437929
Plant	Nut	Castanea	FooDB	31437929
Plant		Cichorium endivia	FooDB	31437929
Plant	Fruit	Opuntia	FooDB	31437929
Plant	Shoot	Asparagus officinalis	FooDB	31437929
Plant		Cinnamomum	FooDB	31437929
Plant	Juice	Fragaria x ananassa	FooDB	31437929
Plant	Seed	Pisum sativum	FooDB	31437929
Plant	Tuber	Dioscorea	FooDB	31437929
Plant	Bean	Phaseolus vulgaris	FooDB	31437929
Plant	Root	Petroselinum crispum	FooDB	31437929
Plant	Oil	Olea europaea	FooDB	31437929
Plant		Brassica oleracea	FooDB	31437929
Plant	Fruit	Cucurbita	FooDB	31437929
Plant		Anthriscus cerefolium	FooDB	31437929
Plant	Fruit	Ribes rubrum	FooDB	31437929
Plant		Brassica oleracea var. botrytis	FooDB	31437929
Plant		Myristica fragrans	FooDB	31437929
Plant	Juice	Sambucus	FooDB	31437929
Plant	Oil	Cirsium	FooDB	31437929
Plant	Fruit	Cucumis sativus	FooDB	31437929
Plant		Brassica oleracea var. gemmifera	FooDB	31437929
Plant		Lactuca sativa	FooDB	31437929
Plant	Fruit	Cydonia oblonga	FooDB	31437929
Plant	Fruit	Vaccinium	FooDB	31437929
Plant		Apium graveolens	FooDB	31437929
Plant	Fruit	Ribes nigrum	FooDB	31437929
Plant	Fruit	Pyrus communis	FooDB	31437929
Plant		Glycine max	FooDB	31437929
Plant	Fruit	Tamarindus indica	FooDB	31437929
Plant		Pleurotus ostreatus	FooDB	31437929
Plant		Rheum rhabarbarum	FooDB	31437929
Plant	Shoot	Mentha aquatica	FooDB	31437929
Plant		Prunus dulcis	FooDB	31437929
Plant	Fruit	Psidium guajava	FooDB	31437929
Plant	Fruit	Ribes uva-crispa	FooDB	31437929
Plant	Oil	Elaeis	FooDB	31437929
Plant		Lens culinaris	FooDB	31437929
Plant		Allium	FooDB	31437929
Plant		Allium sativum	FooDB	31437929
Plant		Armoracia rusticana	FooDB	31437929
Plant	Plant	Hyssopus officinalis	FooDB	31437929
Plant	Seed	Vigna angularis	FooDB	31437929
Plant	Shoot	Asparagus officinalis	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified				HMDB
Human Epidermis	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Not Specified	Normal	HMDB	24421258
Human Feces	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	19573517
Human Feces	Detected but not Quantified	Infant (0-1 year old)	NULL	Normal	HMDB	24628373
Human Blood	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	24713860
Human Feces	Detected but not Quantified	Infant (0-1 year old)	Not Specified	Normal	HMDB	24628373
Human Feces	Detected but not Quantified	Infant (0-1 year old)	Not Specified	Normal	HMDB	24628373
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	24811995
Human Sweat	Detected but not Quantified	Adult	Both	Normal	HMDB	26755145
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	25037050

External Links

HMDB ID

HMDB0000847

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Nonanoic_acid

METLIN ID

5810

PubChem Compound

8158

PDB ID

Not Available

ChEBI ID

29019

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Agner T, Serup J: Individual and instrumental variations in irritant patch-test reactions--clinical evaluation and quantification by bioengineering methods. Clin Exp Dermatol. 1990 Jan;15(1):29-33. doi: 10.1111/j.1365-2230.1990.tb02014.x. [PubMed:2311276 ]
Willis CM, Stephens CJ, Wilkinson JD: Epidermal damage induced by irritants in man: a light and electron microscopic study. J Invest Dermatol. 1989 Nov;93(5):695-9. doi: 10.1111/1523-1747.ep12319895. [PubMed:2794551 ]
Dowd PM, Kobza Black A, Woollard PM, Camp RD, Greaves MW: Cutaneous responses to 12-hydroxy-5,8,10,14-eicosatetraenoic acid (12-HETE). J Invest Dermatol. 1985 Jun;84(6):537-41. doi: 10.1111/1523-1747.ep12273537. [PubMed:3998504 ]
Fullerton A, Rode B, Serup J: Skin irritation typing and grading based on laser Doppler perfusion imaging. Skin Res Technol. 2002 Feb;8(1):23-31. doi: 10.1034/j.1600-0846.2002.80105.x. [PubMed:12005117 ]
Matsuura E, Kobayashi K, Koike T, Shoenfeld Y: Autoantibody-mediated atherosclerosis. Autoimmun Rev. 2002 Dec;1(6):348-53. doi: 10.1016/s1568-9972(02)00084-8. [PubMed:12848990 ]
Kuzmina N, Duval C, Johnsson S, Boman A, Lindberg M, Emtestam L: Assessment of irritant skin reactions using electrical impedance--a comparison between 2 laboratories. Contact Dermatitis. 2003 Jul;49(1):26-31. doi: 10.1111/j.0105-1873.2003.00139.x. [PubMed:14641117 ]
Wahlberg JE, Lindberg M: Nonanoic acid--an experimental irritant. Contact Dermatitis. 2003 Sep;49(3):117-23. doi: 10.1111/j.0105-1873.2003.00208.x. [PubMed:14678207 ]
Anveden I, Lindberg M, Andersen KE, Bruze M, Isaksson M, Liden C, Sommerlund M, Wahlberg JE, Wilkinson JD, Willis CM: Oral prednisone suppresses allergic but not irritant patch test reactions in individuals hypersensitive to nickel. Contact Dermatitis. 2004 May;50(5):298-303. doi: 10.1111/j.0105-1873.2004.00340.x. [PubMed:15209811 ]

Showing metabocard for Pelargonic acid (MMDBc0000157)

MOL for #<Metabolite:0x0000559d03804210>

3D MOL for #<Metabolite:0x0000559d03804210>

3D SDF for #<Metabolite:0x0000559d03804210>

3D-SDF for #<Metabolite:0x0000559d03804210>

PDB for #<Metabolite:0x0000559d03804210>

3D PDB for #<Metabolite:0x0000559d03804210>

SMILES for #<Metabolite:0x0000559d03804210>

INCHI for #<Metabolite:0x0000559d03804210>

Structure for #<Metabolite:0x0000559d03804210>

3D Structure for #<Metabolite:0x0000559d03804210>