Showing Compound Docosapentaenoic acid (FDB022774)

Record Information

Version

1.0

Creation date

2011-09-21 00:19:23 UTC

Update date

2019-11-26 03:21:06 UTC

Primary ID

FDB022774

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Docosapentaenoic acid

Description

Docosapentaenoic acid, also known as docosapentaenoate, 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. Based on a literature review a significant number of articles have been published on Docosapentaenoic acid.

CAS Number

25448-00-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
22:5(4Z,7Z,10Z,13Z,16Z)	ChEBI
4Z,7Z,10Z,13Z,16Z-Docosapentaenoate	Generator
4Z,7Z,10Z,13Z,16Z-Docosapentaenoic acid	ChEBI
all-cis-Docosa-4,7,10,13,16-pentaenoate	Generator
all-cis-Docosa-4,7,10,13,16-pentaenoic acid	ChEBI
C22:5N-6,9,12,15,18	ChEBI
Docosa-4,7,10,13,16-pentaenoic acid	HMDB
Docosapentaenoate	Generator
Docosapentaenoate (22N-6)	Generator
Docosapentaenoic acid (22n-6)	hmdb

Showing 1 to 10 of 10 entries

Predicted Properties

Property	Value	Source
Water Solubility	4.2e-05 g/L	ALOGPS
logP	7.8	ALOGPS
logP	7.47	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	4.88	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	110.25 m³·mol⁻¹	ChemAxon
Polarizability	43.77 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

C22H34O2

IUPAC name

docosa-2,4,6,8,10-pentaenoic acid

InChI Identifier

InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h12-21H,2-11H2,1H3,(H,23,24)

InChI Key

YEKFYCQGYMVFKR-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCC=CC=CC=CC=CC=CC(O)=O

Average Molecular Weight

330.5042

Monoisotopic Molecular Weight

330.255880332

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
Unsaturated fatty acid
Straight chain fatty acid
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

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Docosapentaenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9561000000-b2405b934e29806d6461	Spectrum
Predicted GC-MS	Docosapentaenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Docosapentaenoic acid, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Docosapentaenoic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0019000000-4c0636d79e51cdb528c4	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-1129000000-971358a7ad6a4619173a	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0076-6192000000-8d342eb42294cf7c8369	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-1139000000-250b1dca2be734f49321	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-090r-5096000000-e07531346d5860b7207a	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00c3-9820000000-111cec1fc1dc0e82b29f	2021-10-12	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4945614

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

6441454

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB01976

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

Docosapentaenoic acid

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

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

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 Docosapentaenoic acid (FDB022774)

Structure for FDB022774 (Docosapentaenoic acid)