ChemFOnt: Showing chemical card for 12-Hydroxy-8,10-octadecadienoic acid (CFc000011216)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:58:54 UTC

Chemfont ID

CFc000011216

Molecule Identification

Common Name

12-Hydroxy-8,10-octadecadienoic acid

Definition

12-Hydroxy-8,10-octadecadienoic acid is found in fruits. 12-Hydroxy-8,10-octadecadienoic acid is a constituent of the seeds of Elaeagnus angustifolia (Russian olive)

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
12-Hydroxy-8,10-octadecadienoate	Generator
(8E,10E)-12-Hydroxyoctadeca-8,10-dienoate	HMDB

Chemical Formula

C₁₈H₃₂O₃

Average Molecular Weight

296.4449

Monoisotopic Molecular Weight

296.23514489

IUPAC Name

(8E,10E)-12-hydroxyoctadeca-8,10-dienoic acid

Traditional Name

(8E,10E)-12-hydroxyoctadeca-8,10-dienoic acid

CAS Registry Number

170171-31-0

SMILES

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

InChI Identifier

InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+

InChI Key

XTLVZNQEJRQDTP-KDFHGORWSA-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
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0029998)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029998)

Source

Endogenous

Endogenous (HMDB: HMDB0029998)

Plant

Plant (HMDB: HMDB0029998)

Animal

Animal (HMDB: HMDB0029998)

Exogenous

Food

Food (HMDB: HMDB0029998)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0029998)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0029998)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0029998)

Lipid metabolism pathway (HMDB: HMDB0029998)

Cellular process

Cell signaling (HMDB: HMDB0029998)

Biochemical process

Lipid transport (HMDB: HMDB0029998)

Role

Biological role

Energy source (HMDB: HMDB0029998)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029998)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.003 g/L	ALOGPS
logP	5.88	ALOGPS
logP	5.19	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.96	ChemAxon
pKa (Strongest Basic)	-1.6	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	90.03 m³·mol⁻¹	ChemAxon
Polarizability	38.01 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

HMDB0029998

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001287

KNApSAcK ID

Not Available

Chemspider ID

35013116

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750940

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 12-Hydroxy-8,10-octadecadienoic acid (CFc000011216)

MOL for CFc000011216 (12-Hydroxy-8,10-octadecadienoic acid)

3D MOL for CFc000011216 (12-Hydroxy-8,10-octadecadienoic acid)

3D SDF for CFc000011216 (12-Hydroxy-8,10-octadecadienoic acid)

3D-SDF for CFc000011216 (12-Hydroxy-8,10-octadecadienoic acid)

PDB for CFc000011216 (12-Hydroxy-8,10-octadecadienoic acid)

3D PDB for CFc000011216 (12-Hydroxy-8,10-octadecadienoic acid)

SMILES for CFc000011216 (12-Hydroxy-8,10-octadecadienoic acid)

INCHI for CFc000011216 (12-Hydroxy-8,10-octadecadienoic acid)

Structure for CFc000011216 (12-Hydroxy-8,10-octadecadienoic acid)

3D Structure for CFc000011216 (12-Hydroxy-8,10-octadecadienoic acid)