ContaminantDB: 12-HETE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 18:13:46 UTC

Update Date

2016-11-09 01:17:22 UTC

Accession Number

CHEM021840

Identification

Common Name

12-HETE

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(e,Z,Z,Z)-12-Hydroxy-5,8,10,14-eicosatetraenoate	HMDB
(e,Z,Z,Z)-12-Hydroxy-5,8,10,14-eicosatetraenoic acid	HMDB
12-Hydroxy-5,8,10,14-eicosatetraenoate	HMDB
12-Hydroxy-5,8,10,14-eicosatetraenoic acid	HMDB, MeSH
12-Hydroxy-5E,8Z,10Z,14Z-eicosatetraenoate	HMDB, Generator
12-Hydroxy-5E,8Z,10Z,14Z-eicosatetraenoic acid	HMDB
12-Hydroxyeicosatetraenoate	HMDB
12-Hydroxyeicosatetraenoic acid	HMDB
12-R-HETE	MeSH, HMDB
12 S Hydroxyeicosatetraenoic acid	MeSH, HMDB
12-S-HETE	MeSH, HMDB
Acid, 12-S-hydroxyeicosatetraenoic	MeSH, HMDB
12-S-Hydroxyeicosatetraenoic acid	MeSH, HMDB
12-HETE	MeSH

Chemical Formula

C₂₀H₃₂O₃

Average Molecular Mass

320.466 g/mol

Monoisotopic Mass

320.235 g/mol

CAS Registry Number

71030-37-0

IUPAC Name

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

Traditional Name

12-hete

SMILES

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

InChI Identifier

InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7+,11-8-,13-10-,17-14-

InChI Key

ZNHVWPKMFKADKW-FYMOKONMSA-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
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Hydroxy/hydroperoxyeicosatetraenoic acids (LMFA03060063 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0017 g/L	ALOGPS
logP	5.86	ALOGPS
logP	5.36	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.89	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	101.47 m³·mol⁻¹	ChemAxon
Polarizability	38.84 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0lxy-8892000000-af669345c2f07af6464f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00b9-9214200000-eed18646199bed4a6431	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uk9-0149000000-9eaed09ee642acf60e5a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-1170-6793000000-dff204557347e6772459	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9830000000-17a485a36a96951f45cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0019000000-c03b7d4f3e0afcdcfca8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ldi-1359000000-8eb18d93ebc0bf14cab4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9720000000-0e615150e5c22f1ebbe7	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

12-Hydroxyeicosatetraenoic acid

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

5312983

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

12-HETE (CHEM021840)

Structure for CHEM021840: 12-HETE