ChemFOnt: Showing chemical card for 13-Hydroxyoctadeca-9,12-dienoic acid (CFc000224046)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:12 UTC

Chemfont ID

CFc000224046

Molecule Identification

Common Name

13-Hydroxyoctadeca-9,12-dienoic acid

Definition

13-hydroxyoctadeca-9,12-dienoic acid belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review very few articles have been published on 13-hydroxyoctadeca-9,12-dienoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
13-Hydroxyoctadeca-9,12-dienoate	Generator

Chemical Formula

C₁₈H₃₂O₃

Average Molecular Weight

296.451

Monoisotopic Molecular Weight

296.23514489

IUPAC Name

13-hydroxyoctadeca-9,12-dienoic acid

Traditional Name

13-hydroxyoctadeca-9,12-dienoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(O)=CCC=CCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,15,19H,2-6,8,10-14,16H2,1H3,(H,20,21)

InChI Key

KJXHHTPQSFDEKB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
Long-chain fatty acid
Hydroxy fatty acid
Fatty acid
Unsaturated fatty acid
Monocarboxylic acid or derivatives
Enol
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

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0045 g/L	ALOGPS
logP	5.84	ALOGPS
logP	5.6	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.99	ChemAxon
pKa (Strongest Basic)	-4.6	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	14	ChemAxon
Refractivity	90.57 m³·mol⁻¹	ChemAxon
Polarizability	36.26 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0244510

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

125660

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 13-Hydroxyoctadeca-9,12-dienoic acid (CFc000224046)

MOL for CFc000224046 (13-Hydroxyoctadeca-9,12-dienoic acid)

3D MOL for CFc000224046 (13-Hydroxyoctadeca-9,12-dienoic acid)

3D SDF for CFc000224046 (13-Hydroxyoctadeca-9,12-dienoic acid)

3D-SDF for CFc000224046 (13-Hydroxyoctadeca-9,12-dienoic acid)

PDB for CFc000224046 (13-Hydroxyoctadeca-9,12-dienoic acid)

3D PDB for CFc000224046 (13-Hydroxyoctadeca-9,12-dienoic acid)

SMILES for CFc000224046 (13-Hydroxyoctadeca-9,12-dienoic acid)

INCHI for CFc000224046 (13-Hydroxyoctadeca-9,12-dienoic acid)

Structure for CFc000224046 (13-Hydroxyoctadeca-9,12-dienoic acid)

3D Structure for CFc000224046 (13-Hydroxyoctadeca-9,12-dienoic acid)