ChemFOnt: Showing chemical card for 12,20-DiHETE (CFc000040564)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:07 UTC

Chemfont ID

CFc000040564

Molecule Identification

Common Name

12,20-DiHETE

Definition

This compound belongs to the family of Hydroxyeicosatetraenoic Acids. These are eicosanoic acids with an attached hydroxyl group and four CC double bonds.......

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(5Z,8Z,10E,14Z)-12,20-Dihydroxyicosatetraenoic acid	ChEBI
12,20-Dihydroxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid	ChEBI
(5Z,8Z,10E,14Z)-12,20-Dihydroxyicosatetraenoate	Generator
12,20-Dihydroxy-(5Z,8Z,10E,14Z)-icosatetraenoate	Generator
12,20-Dihydroxy-5,8,10,14-eicosatetraenoic acid	MeSH
12,20-Dihydroxy-5,8,10,14-icosatetraenoic acid	MeSH

Chemical Formula

C₂₀H₃₂O₄

Average Molecular Weight

336.4657

Monoisotopic Molecular Weight

336.230059512

IUPAC Name

(5Z,8Z,10E,14Z)-12,20-dihydroxyicosa-5,8,10,14-tetraenoic acid

Traditional Name

(5Z,8Z,10E,14Z)-12,20-dihydroxyicosa-5,8,10,14-tetraenoic acid

CAS Registry Number

Not Available

SMILES

OCCCCC\C=C/CC(O)\C=C\C=C/C\C=C/CCCC(O)=O

InChI Identifier

InChI=1S/C20H32O4/c21-18-14-10-6-5-8-12-16-19(22)15-11-7-3-1-2-4-9-13-17-20(23)24/h2-4,7-8,11-12,15,19,21-22H,1,5-6,9-10,13-14,16-18H2,(H,23,24)/b4-2-,7-3-,12-8-,15-11+

InChI Key

NUPDGIJXOAHJRW-LNESKJDXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyeicosatetraenoic acids. These are eicosanoic acids with an attached hydroxyl group and four CC double bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Hydroxyeicosatetraenoic acids

Alternative Parents

Substituents

Hydroxyeicosatetraenoic acid
Long-chain fatty acid
Hydroxy fatty acid
Fatty acid
Unsaturated fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060105)

Source

Exogenous

Exogenous (HMDB: HMDB0060105)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	5.15	ALOGPS
logP	3.92	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.89	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	103.4 m³·mol⁻¹	ChemAxon
Polarizability	40.06 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

HMDB0060105

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

44306544

PDB ID

Not Available

ChEBI ID

90990

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 12,20-DiHETE (CFc000040564)

MOL for CFc000040564 (12,20-DiHETE)

3D MOL for CFc000040564 (12,20-DiHETE)

3D SDF for CFc000040564 (12,20-DiHETE)

3D-SDF for CFc000040564 (12,20-DiHETE)

PDB for CFc000040564 (12,20-DiHETE)

3D PDB for CFc000040564 (12,20-DiHETE)

SMILES for CFc000040564 (12,20-DiHETE)

INCHI for CFc000040564 (12,20-DiHETE)

Structure for CFc000040564 (12,20-DiHETE)

3D Structure for CFc000040564 (12,20-DiHETE)