Showing Compound Docosatrienoic acid (FDB112372)

Record Information

Version

1.0

Creation date

2020-04-20 20:02:36 UTC

Update date

2020-04-21 18:03:41 UTC

Primary ID

FDB112372

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Docosatrienoic acid

Description

Docosatrienoic acid, also known as docosatrienoate or fa(22:3(13Z,16Z,19Z)), 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 Docosatrienoic acid.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(13Z,16Z,19Z) Docosatrienoate	Generator
(13Z,16Z,19Z) Docosatrienoic acid	ChEBI
(13Z,16Z,19Z)-13,16,19-Docosatrienoic acid	HMDB
(13Z,16Z,19Z)-Docosatrienoate	HMDB
13,16,19-Docosatrienoate	HMDB
13,16,19-Docosatrienoic acid	HMDB
all-cis-13,16,19 Docosatrienoate	Generator
all-cis-13,16,19 Docosatrienoic acid	ChEBI
cis-13,cis-16,cis-19-Docosatrienoic acid	HMDB
Docosatrienoate	Generator

Showing 1 to 10 of 13 entries

Predicted Properties

Property	Value	Source
Water Solubility	3.4e-05 g/L	ALOGPS
logP	7.92	ALOGPS
logP	7.84	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	4.95	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	17	ChemAxon
Refractivity	108.04 m³·mol⁻¹	ChemAxon
Polarizability	43.33 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

C22H38O2

IUPAC name

(13Z,16Z,19Z)-docosa-13,16,19-trienoic acid

InChI Identifier

InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-

InChI Key

WBBQTNCISCKUMU-PDBXOOCHSA-N

Isomeric SMILES

CC\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(O)=O

Average Molecular Weight

334.5359

Monoisotopic Molecular Weight

334.28718046

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

omega-3 fatty acid (CHEBI:77807 )
docosatrienoic acid (CHEBI:77807 )
Unsaturated fatty acids (LMFA01030408 )

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	Docosatrienoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0007-4951000000-1aad4863d2ec911cb7a8	Spectrum
Predicted GC-MS	Docosatrienoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00ds-9883000000-0f3500426715a9c51ccf	Spectrum
Predicted GC-MS	Docosatrienoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Docosatrienoic acid, non-derivatized, 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, Positive	splash10-014r-0029000000-12563c9311c272b03ef4	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00n0-5493000000-291ecbb14a0d724890cd	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06g3-9860000000-e96804bc997c3b08d694	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0019000000-12025f680802c5b83784	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00m0-1039000000-e7477e45366329874498	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9130000000-a8051c16fa686909e011	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0009000000-31a1efc0c1d4ea277a4a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00lr-1009000000-836d44588c0b993abebf	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9111000000-eb033fb8799e55aec4f9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-3339000000-ba30b08961f96e0795e3	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-067i-9734000000-250c3c0d8fa667dd1b8c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05po-9200000000-0b8ac85be8fec95c7ff1	2021-09-24	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

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Food	Content Range	Average	Reference

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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 Docosatrienoic acid (FDB112372)

Structure for FDB112372 (Docosatrienoic acid)