ContaminantDB: 17-HETE

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:05:54 UTC

Update Date

2026-04-06 09:16:46 UTC

Accession Number

CHEM040964

Identification

Common Name

17-HETE

Class

Small Molecule

Description

A HETE that consists of arachidonic acid bearing an additional hydroxy substituent at position 17.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(5Z,8Z,11Z,14Z)-17-Hydroxyeicosa-5,8,11,14-tetraenoic acid	ChEBI
(all-cis)-17-Hydroxy-5,8,11,14-eicosatetraenoic acid	ChEBI
(all-cis)-17-Hydroxy-5,8,11,14-icosatetraenoic acid	ChEBI
17-Hydroxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid	ChEBI
17-Hydroxyarachidonic acid	ChEBI
17-Hydroxyeicosa-all-cis-5,8,11,14-tetraenoic acid	ChEBI
(5Z,8Z,11Z,14Z)-17-Hydroxyeicosa-5,8,11,14-tetraenoate	Generator
(all-cis)-17-Hydroxy-5,8,11,14-eicosatetraenoate	Generator
(all-cis)-17-Hydroxy-5,8,11,14-icosatetraenoate	Generator
17-Hydroxy-5Z,8Z,11Z,14Z-eicosatetraenoate	Generator
17-Hydroxyarachidonate	Generator
17-Hydroxyeicosa-all-cis-5,8,11,14-tetraenoate	Generator
17-Hydroxyeicosatetraenate	HMDB

Chemical Formula

C₂₀H₃₂O₃

Average Molecular Mass

320.466 g/mol

Monoisotopic Mass

320.235 g/mol

CAS Registry Number

128914-47-6

IUPAC Name

(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoic acid

Traditional Name

17-hete

SMILES

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

InChI Identifier

InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/b5-3-,8-6-,11-9-,14-12-

InChI Key

OPPIPPRXLIDJKN-JPURVOHMSA-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

HETE (CHEBI:63995 )
Hydroxy/hydroperoxyeicosatetraenoic acids (LMFA03060091 )

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	0.0021 g/L	ALOGPS
logP	5.79	ALOGPS
logP	5.2	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.82	ChemAxon
pKa (Strongest Basic)	-1.3	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	101.62 m³·mol⁻¹	ChemAxon
Polarizability	38 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	splash10-0f6y-9271000000-8423eea37c3794f89938	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00fs-9225400000-a91c94dc9a1b97118b96	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0059000000-dde59914350d45dfd47d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zg3-3193000000-4674045d279ee6e15a09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000l-9750000000-b2c2270e45e9ce5f4c27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0019000000-39231757575202d15957	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uxr-2059000000-f9f8abb82d8447c81c38	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9030000000-390a30e106741b467513	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uk9-2259000000-344db94740abed46caae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fri-4952000000-e555ef9dfa0f703ba524	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00l6-9700000000-f72ccc0042ead8ae3414	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0gb9-0019000000-d8283375059aec5bd0c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uxr-1059000000-c7e54aa865d55d301d1e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9251000000-0e98a540aaabc694071c	Spectrum