Showing Compound 15-KETE (FDB027365)

Record Information

Version

1.0

Creation date

2011-09-21 01:23:19 UTC

Update date

2015-07-21 06:59:05 UTC

Primary ID

FDB027365

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

15-KETE

Description

15-KETE 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. 15-KETE is an extremely weak basic (essentially neutral) compound (based on its pKa).

CAS Number

81416-72-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(5Z,8Z,11Z,13e)-15-Ketoeicosa-5,8,11,13-tetraenoate	Generator
(5Z,8Z,11Z,13e)-15-Ketoeicosa-5,8,11,13-tetraenoic acid	ChEBI
(5Z,8Z,11Z,13e)-15-oxo-5,8,11,13-Eicosatetraenoate	Generator
(5Z,8Z,11Z,13e)-15-oxo-5,8,11,13-Eicosatetraenoic acid	ChEBI
(5Z,8Z,11Z,13e)-15-Oxoeicosa-5,8,11,13-tetraenoate	Generator
(5Z,8Z,11Z,13e)-15-Oxoeicosa-5,8,11,13-tetraenoic acid	ChEBI
(5Z,8Z,11Z,13E)-15-Oxoicosa-5,8,11,13-tetraenoate	hmdb
(5Z,8Z,11Z,13E)-15-Oxoicosa-5,8,11,13-tetraenoic acid	hmdb
15-Oxo-5,8,11-cis-13-trans-eicosatetraenoate	hmdb
15-Oxo-5,8,11-cis-13-trans-eicosatetraenoic acid	hmdb

Showing 1 to 10 of 16 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00089 g/L	ALOGPS
logP	5.72	ALOGPS
logP	5.77	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.82	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	100.57 m³·mol⁻¹	ChemAxon
Polarizability	37.6 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C20H30O3

IUPAC name

15-oxoicosa-5,8,11,13-tetraenoic acid

InChI Identifier

InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)

InChI Key

YGJTUEISKATQSM-UHFFFAOYSA-N

Isomeric SMILES

CCCCCC(=O)C=CC=CCC=CCC=CCCCC(O)=O

Average Molecular Weight

318.4504

Monoisotopic Molecular Weight

318.219494826

Classification

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
Unsaturated fatty acid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

15559

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB10210

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Anatidae	Expected but not quantified	Not Available	HMDB
Beefalo	Expected but not quantified	Not Available	HMDB
Bison	Expected but not quantified	Not Available	HMDB
Buffalo	Expected but not quantified	Not Available	HMDB
Cattle (Beef, Veal)	Expected but not quantified	Not Available	HMDB
Chicken	Expected but not quantified	Not Available	HMDB
Columbidae (Dove, Pigeon)	Expected but not quantified	Not Available	HMDB
Deer	Expected but not quantified	Not Available	HMDB
Domestic goat	Expected but not quantified	Not Available	HMDB
Domestic pig	Expected but not quantified	Not Available	HMDB