ChemFOnt: Showing chemical card for (6E,8E,10S,12Z)-10-Hydroxy-3-oxooctadecatrienoic acid (CFc000042771)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:27 UTC

Chemfont ID

CFc000042771

Molecule Identification

Common Name

(6E,8E,10S,12Z)-10-Hydroxy-3-oxooctadecatrienoic acid

Definition

(6E,8E,10S,12Z)-10-Hydroxy-3-oxooctadecatrienoic acid, also known as 3-oxo-10(S)-hydroxy-octadeca-6E,8E,12Z-trienoic acid, is considered to be a practically insoluble (in water) and relatively neutral molecule.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(6E,8E,10S,12Z)-10-Hydroxy-3-oxooctadecatrienoate	Generator
(6E,8E,10S,12Z)-10-Hydroxy-3-oxooctadeca-6,8,12-trienoic acid	HMDB
(6E,8E,10S,12Z)-10-Hydroxy-3-oxooctadeca-6,8,12-trienoate	HMDB
10S-Hydroxy-3-oxooctadeca-6E,8E,12Z-trienoic acid	HMDB
10S-Hydroxy-3-oxooctadeca-6E,8E,12Z-trienoate	HMDB
3-oxo-10(S)-Hydroxy-octadeca-6E,8E,12Z-trienoic acid	HMDB
3-oxo-10(S)-Hydroxy-octadeca-6E,8E,12Z-trienoate	HMDB
3-oxo-10(S)-Hydroxyoctadeca-6E,8E,12Z-trienoic acid	HMDB
3-oxo-10(S)-Hydroxyoctadeca-6E,8E,12Z-trienoate	HMDB

Chemical Formula

C₁₈H₂₈O₄

Average Molecular Weight

308.418

Monoisotopic Molecular Weight

308.198759382

IUPAC Name

(6E,8E,10S,12Z)-10-hydroxy-3-oxooctadeca-6,8,12-trienoic acid

Traditional Name

(6E,8E,10S,12Z)-10-hydroxy-3-oxooctadeca-6,8,12-trienoic acid

CAS Registry Number

2190486-90-7

SMILES

CCCCC\C=C/C[C@H](O)\C=C\C=C\CCC(=O)CC(O)=O

InChI Identifier

InChI=1S/C18H28O4/c1-2-3-4-5-6-9-12-16(19)13-10-7-8-11-14-17(20)15-18(21)22/h6-10,13,16,19H,2-5,11-12,14-15H2,1H3,(H,21,22)/b8-7+,9-6-,13-10+/t16-/m0/s1

InChI Key

DASVGFACDRAZQR-CKBRMXFCSA-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
Keto fatty acid
Hydroxy fatty acid
Beta-keto acid
Fatty acid
1,3-dicarbonyl compound
Unsaturated fatty acid
Keto acid
Beta-hydroxy ketone
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062359)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.017 g/L	ALOGPS
logP	4.18	ALOGPS
logP	4.16	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.32	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	91.84 m³·mol⁻¹	ChemAxon
Polarizability	35.8 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0062359

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

74857876

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134819278

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (6E,8E,10S,12Z)-10-Hydroxy-3-oxooctadecatrienoic acid (CFc000042771)

MOL for CFc000042771 ((6E,8E,10S,12Z)-10-Hydroxy-3-oxooctadecatrienoic acid)

3D MOL for CFc000042771 ((6E,8E,10S,12Z)-10-Hydroxy-3-oxooctadecatrienoic acid)

3D SDF for CFc000042771 ((6E,8E,10S,12Z)-10-Hydroxy-3-oxooctadecatrienoic acid)

3D-SDF for CFc000042771 ((6E,8E,10S,12Z)-10-Hydroxy-3-oxooctadecatrienoic acid)

PDB for CFc000042771 ((6E,8E,10S,12Z)-10-Hydroxy-3-oxooctadecatrienoic acid)

3D PDB for CFc000042771 ((6E,8E,10S,12Z)-10-Hydroxy-3-oxooctadecatrienoic acid)

SMILES for CFc000042771 ((6E,8E,10S,12Z)-10-Hydroxy-3-oxooctadecatrienoic acid)

INCHI for CFc000042771 ((6E,8E,10S,12Z)-10-Hydroxy-3-oxooctadecatrienoic acid)

Structure for CFc000042771 ((6E,8E,10S,12Z)-10-Hydroxy-3-oxooctadecatrienoic acid)

3D Structure for CFc000042771 ((6E,8E,10S,12Z)-10-Hydroxy-3-oxooctadecatrienoic acid)