Showing Compound Petroselinic acid (FDB012765)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:21 UTC

Update date

2019-11-26 03:07:34 UTC

Primary ID

FDB012765

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Petroselinic acid

Description

Petroselinic acid, also known as (6Z)-petroselinate or octadec-6C-ensaere, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Petroselinic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

CAS Number

593-39-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
(6Z)-6-Octadecenoate	biospider
(6Z)-6-Octadecenoic acid	biospider
(6Z)-Octadec-6-enoate	biospider
(6Z)-Octadec-6-enoic acid	biospider
(6Z)-Octadecenoate	Generator
(6Z)-Octadecenoic acid	ChEBI
(6Z)-Petroselinate	Generator
(6Z)-Petroselinic acid	ChEBI
(Z)-6-Octadecenoate	Generator
(Z)-6-Octadecenoic acid	ChEBI

Showing 1 to 10 of 38 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00012 g/L	ALOGPS
logP	7.72	ALOGPS
logP	6.78	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	4.89	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	15	ChemAxon
Refractivity	87.4 m³·mol⁻¹	ChemAxon
Polarizability	37.06 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C18H34O2

IUPAC name

(6Z)-octadec-6-enoic acid

InChI Identifier

InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-

InChI Key

CNVZJPUDSLNTQU-SEYXRHQNSA-N

Isomeric SMILES

CCCCCCCCCCC\C=C/CCCCC(O)=O

Average Molecular Weight

282.4614

Monoisotopic Molecular Weight

282.255880332

Classification

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

octadec-6-enoic acid (CHEBI:28194 )
Monounsaturated fatty acids (C08363 )
Unsaturated fatty acids (LMFA01030066 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Bp0.15 148-152°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 76.54%; H 12.13%; O 11.33%	DFC
Melting Point	Mp 33°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0536-9200000000-566b9687fd3f631b2d76	2015-03-01	View Spectrum
GC-MS	Petroselinic acid, 1 TMS, GC-MS Spectrum	splash10-015a-5900000000-b74b3a322c8500719900	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-0090000000-2974141038ed15c88780	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01bi-3690000000-5adf754223a5d1b0454c	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-8930000000-46a003c6ec476363e14b	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-f0e7bcdc491383b7e254	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001r-1090000000-5c0f89f012fa34d58535	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9230000000-d4a51bb41317cdba5d11	2016-08-03	View Spectrum