ContaminantDB: 12S-HHT

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:05:15 UTC

Update Date

2016-11-09 01:22:21 UTC

Accession Number

CHEM040938

Identification

Common Name

12S-HHT

Class

Small Molecule

Description

A trienoic fatty acid that consists of (5Z,8E,10E)-heptadeca-5,8,10-trienoic acid bearing an additional 12S-hydroxy substituent.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
12-HHTrE	ChEBI
12S-Hydroxy-5Z,8E,10E-heptadecatrienoic acid	ChEBI
(12S,5Z,8E,10E)-12-Hydroxy-5,8,10-heptadecatrienoic acid	Kegg
12S-Hydroxy-5Z,8E,10E-heptadecatrienoate	Generator
(12S,5Z,8E,10E)-12-Hydroxy-5,8,10-heptadecatrienoate	Generator
12-L-Hydroxy-5,8,10-heptadecatrienoic acid	MeSH
12-Hydroxy-5,8,10-heptadecatrienoic acid	MeSH
12-HHT	MeSH
12-Hydroxy-5,8,10-heptadecatrienoic acid, (S)-(e,Z,Z)-isomer	MeSH
12-Hydroxy-5,8,10-heptadecatrienoic acid, (e,Z,Z)-isomer	MeSH
12-Hydroxy-5,8,10-heptadecatrienoic acid, (S)-(Z,e,e)-isomer	MeSH
12-Hydroxy-5,8,10-heptadecatrienoic acid, (S)-isomer	MeSH
Hydroxyheptadecatrienoic acid	MeSH
12(S)-Hydroxy-(5Z,8Z,10E)-heptadeca-5,8,10-trienoate	HMDB
12(S)-Hydroxy-(5Z,8Z,10E)-heptadeca-5,8,10-trienoic acid	HMDB
12(S)-Hydroxy-(5Z,8Z,10E)-heptadeca-5,8,10-trienoic acid anion	HMDB
12-Hydroxyheptadecatrienoate	HMDB
12-Hydroxyheptadecatrienoic acid	HMDB
HHT	HMDB
Hydroxyheptadecatrienate	HMDB
Hydroxyheptadecatrienoate	HMDB
Hydroxyheptadecatrienoic acid anion	HMDB
12S-HHT	ChEBI

Chemical Formula

C₁₇H₂₈O₃

Average Molecular Mass

280.402 g/mol

Monoisotopic Mass

280.204 g/mol

CAS Registry Number

54397-84-1

IUPAC Name

(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid

Traditional Name

12-HHTrE

SMILES

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

InChI Identifier

InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+/t16-/m0/s1

InChI Key

KUKJHGXXZWHSBG-WBGSEQOASA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Hydroxy fatty acid
Unsaturated fatty acid
Secondary alcohol
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

12-HHTrE (CHEBI:63977 )
Hydroxy/hydroperoxyeicosatrienoic acids (LMFA03050002 )

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	0.015 g/L	ALOGPS
logP	4.99	ALOGPS
logP	4.38	ChemAxon
logS	-4.3	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	12	ChemAxon
Refractivity	86.55 m³·mol⁻¹	ChemAxon
Polarizability	34.15 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-0596-7940000000-88adc904734528989f76	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-009i-9223100000-1505e4bf1a2b098cc662	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	splash10-03di-0090000000-025c6c4f9cc74b291b50	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-044s-4490000000-e7b3a17b02d9bf372212	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05tf-9510000000-a08ec733ca2fb7d71708	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-0cc456c0c372dc9dcfc6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03fr-1090000000-a3df181a56e24018b9e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9320000000-f4709ec871502770402e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01t9-0090000000-901f14c9bb947096b214	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03fr-0490000000-4d3abc99004a8aa63c02	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9410000000-8529271056414c39c9f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0590000000-800b65d657b078360d45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01wb-3920000000-6040d9c2d707a1656b95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066v-9400000000-281fc4c65ccd705a48a1	Spectrum