Showing Compound Nonacosanoic acid (FDB007126)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:27 UTC

Update date

2025-11-18 23:03:58 UTC

Primary ID

FDB007126

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Nonacosanoic acid

Description

Nonacosanoic acid, also known as nonacosylate, 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 Nonacosanoic acid.

CAS Number

4250-38-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Nonacosylic acid	ChEBI
Nonacosylate	Generator
Nonacosanoate	Generator
N-Nonacosanoate	HMDB
N-Nonacosanoic acid	HMDB
N-nonacosanoate	biospider
N-nonacosanoic acid	biospider
Nonacosanoic acid	biospider

Predicted Properties

Property	Value	Source
Water Solubility	1.4e-05 g/L	ALOGPS
logP	10.21	ALOGPS
logP	12.04	ChemAxon
logS	-7.5	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	27	ChemAxon
Refractivity	136.9 m³·mol⁻¹	ChemAxon
Polarizability	62.27 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

C29H58O2

IUPAC name

nonacosanoic acid

InChI Identifier

InChI=1S/C29H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31/h2-28H2,1H3,(H,30,31)

InChI Key

IHEJEKZAKSNRLY-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

Average Molecular Weight

438.7696

Monoisotopic Molecular Weight

438.4436811

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
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

very long-chain fatty acid (CHEBI:84867 )
straight-chain saturated fatty acid (CHEBI:84867 )
Straight chain fatty acids (LMFA01010029 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

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
GC-MS	Nonacosanoic acid, 1 TMS, GC-MS Spectrum	splash10-0159-3900000000-edc85c08e3db69a53902	Spectrum
GC-MS	Nonacosanoic acid, non-derivatized, GC-MS Spectrum	splash10-0159-3900000000-edc85c08e3db69a53902	Spectrum
Predicted GC-MS	Nonacosanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-7970000000-4da023c557c817a70546	Spectrum
Predicted GC-MS	Nonacosanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00g0-9550000000-ff0c6a1a74bb69140469	Spectrum
Predicted GC-MS	Nonacosanoic 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	splash10-0079-0002900000-6b61d4a3ade33aadc354	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002f-3339200000-c9d6bc9d3d6336b90384	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-5693000000-87179c4ddde80c1e1d01	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0001900000-3303a0aa838e02898d18	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000l-1005900000-99f318a11601259e1c20	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9113000000-8ac9e81734debc5cd78b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0079-2001900000-393f1583aea66412b18b	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9016800000-e198a2443eb654c07768	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-c4f5939009867689e8c7	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000900000-0ae83a0e33fcbe5f48f4	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-1000900000-a926d1a968471e29c61c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9001100000-499437cb2d04f1cc0026	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

19071

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

20245

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB02230

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

NONACOSANOIC-ACID

BIGG ID

Not Available

KNApSAcK ID

C00037560

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

Nonacosylic_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

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

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound Nonacosanoic acid (FDB007126)

Structure for FDB007126 (Nonacosanoic acid)