Showing Compound Adrenic acid (FDB022918)

Record Information

Version

1.0

Creation date

2011-09-21 00:21:42 UTC

Update date

2019-11-26 03:21:06 UTC

Primary ID

FDB022918

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Adrenic acid

Description

Adrenic acid, also known as adrenate, 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. Adrenic acid is a weakly acidic compound (based on its pKa).

CAS Number

28874-58-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Adrenate	Generator
Adrenic acid, (Z)-isomer	MeSH
(7Z,10Z,13Z,16Z)-Docosa-7,10,13,16-tetraenoate	Generator
(7Z,10Z,13Z,16Z)-Docosa-7,10,13,16-tetraenoic acid	ChEBI
7,10,13,16-Docosatetraenoate	hmdb
7,10,13,16-Docosatetraenoic acid	hmdb
7,10,13,16-Docosatetraenoic acid (VAN) Adrenate	hmdb
7,10,13,16-Docosatetraenoic acid (VAN) Adrenic acid	hmdb
7Z,10Z,13Z,16Z-Docosatetraenoate	hmdb
7Z,10Z,13Z,16Z-Docosatetraenoic acid	hmdb
all-cis-7,10,13,16-Docosatetraenoate	Generator
all-cis-7,10,13,16-Docosatetraenoic acid	ChEBI
cis,cis,cis,cis-Docosa-7,10,13,16-tetraensaeure	ChEBI

Predicted Properties

Property	Value	Source
Water Solubility	5.8e-05 g/L	ALOGPS
logP	7.42	ALOGPS
logP	7.48	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	4.96	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	16	ChemAxon
Refractivity	109.16 m³·mol⁻¹	ChemAxon
Polarizability	41.59 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

C22H36O2

IUPAC name

docosa-7,10,13,16-tetraenoic acid

InChI Identifier

InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)

InChI Key

TWSWSIQAPQLDBP-UHFFFAOYSA-N

Isomeric SMILES

CCCCCC=CCC=CCC=CCC=CCCCCCC(O)=O

Average Molecular Weight

332.52

Monoisotopic Molecular Weight

332.271530396

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

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Biochemical pathway:

Lipid metabolism pathway

Chemical reaction:

Lipid peroxidation

Role

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Adrenic acid, TMS_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, Positive	Not Available	2022-08-10	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB02226

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

2218009

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

Adrenic acid

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Name	SMPDB Link	KEGG Link
Alpha Linolenic Acid and Linoleic Acid Metabolism	SMP00018	map00592

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 Adrenic acid (FDB022918)

Structure for FDB022918 (Adrenic acid)