Showing Compound 22-oxo-docosanoate (FDB030368)

Record Information

Version

1.0

Creation date

2015-05-07 19:07:17 UTC

Update date

2019-11-26 03:21:42 UTC

Primary ID

FDB030368

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

22-oxo-docosanoate

Description

22-oxo-docosanoate, also known as 22-oxobehenate or 22-oxo-c22:0(1-), is a member of the class of compounds known as very long-chain fatty acids. Very long-chain fatty acids are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. 22-oxo-docosanoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 22-oxo-docosanoate can be found in a number of food items such as strawberry guava, fig, sea-buckthornberry, and rowal, which makes 22-oxo-docosanoate a potential biomarker for the consumption of these food products.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
22-Ketobehenate	ChEBI
22-Ketobehenic acid	Generator
22-Ketodocosanoate	ChEBI
22-Ketodocosanoic acid	Generator
22-oxo-C22:0(1-)	ChEBI
22-oxo-Docosanoic acid	Generator
22-Oxobehenate	ChEBI
22-Oxobehenic acid	Generator
22-Oxodocosanoic acid	Generator
Omega-ketobehenate	ChEBI

Showing 1 to 10 of 17 entries

Predicted Properties

Property	Value	Source
Water Solubility	4.5e-05 g/L	ALOGPS
logP	8.44	ALOGPS
logP	7.45	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.2 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	116.27 m³·mol⁻¹	ChemAxon
Polarizability	46.79 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

C22H41O3

IUPAC name

22-oxodocosanoate

InChI Identifier

InChI=1S/C22H42O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h21H,1-20H2,(H,24,25)/p-1

InChI Key

PYBWSGBQPKXKOQ-UHFFFAOYSA-M

Isomeric SMILES

[O-]C(=O)CCCCCCCCCCCCCCCCCCCCC=O

Average Molecular Weight

353.568

Monoisotopic Molecular Weight

353.30611876

Classification

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Straight chain fatty acid
Alpha-hydrogen aldehyde
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

aldehydic acid anion (CHEBI:76298 )
omega-oxo fatty acid anion (CHEBI:76298 )
long-chain fatty acid anion (CHEBI:76298 )
a ω-oxo fatty acid (CPD-13098 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

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

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0009000000-19df663d1e2a26a55db8	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kbr-0019000000-0404040a3010985131e4	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9023000000-e9ca51396e3627f4c652	2019-02-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

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

Show entries

Search:

Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 22-oxo-docosanoate (FDB030368)

Structure for FDB030368 (22-oxo-docosanoate)