Showing Compound 12-Methyltridecanoic acid (FDB003074)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:38 UTC

Update date

2019-11-26 02:58:26 UTC

Primary ID

FDB003074

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

12-Methyltridecanoic acid

Description

12-Methyltridecanoic acid, also known as 12-methyltridecancarbonsaeure or aseanostatin P1, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a significant number of articles have been published on 12-Methyltridecanoic acid.

CAS Number

2724-57-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
12-Methyltridecancarbonsaeure	ChEBI
12-Methyltridecansaeure	ChEBI
12-Methyltridecylic acid	ChEBI
Aseanostatin P1	ChEBI
C14:0 Iso	ChEBI
I14:0	ChEBI
Iso-14:0	ChEBI
Iso-C14:0	ChEBI
12-Methyltridecylate	Generator
12-Methyltridecanoate	Generator
(+)-Isomyristic acid	HMDB
12-Methyl-tridecanoic acid	HMDB
Aseonostatin P1	HMDB
Isomyristic acid	HMDB
Tridecanoic acid, 12-methyl	HMDB
Isomyristate	Generator
12-Methyltridecanoic acid	MeSH
(+)-isomyristic acid	biospider
12-methyltridecylic acid	biospider
Tridecanoic acid, 12-methyl-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	5.85	ALOGPS
logP	5.21	ChemAxon
logS	-5.2	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	11	ChemAxon
Refractivity	67.83 m³·mol⁻¹	ChemAxon
Polarizability	29.83 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C14H28O2

IUPAC name

12-methyltridecanoic acid

InChI Identifier

InChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)

InChI Key

YYVJAABUJYRQJO-UHFFFAOYSA-N

Isomeric SMILES

CC(C)CCCCCCCCCCC(O)=O

Average Molecular Weight

228.3709

Monoisotopic Molecular Weight

228.20893014

Classification

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Methyl-branched fatty acid
Branched 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

long-chain fatty acid (CHEBI:43722 )
branched-chain saturated fatty acid (CHEBI:43722 )
Branched fatty acids (LMFA01020007 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

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 - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 73.63%; H 12.36%; O 14.01%	DFC
Melting Point	Mp 53°	DFC
Boiling Point	Bp2 158°	DFC
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	[neutral] lmax 0 (end) (e ) (MeOH) (Derep)	DFC
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	12-Methyltridecanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9500000000-839ccb6bca0a7a59e9b2	Spectrum
Predicted GC-MS	12-Methyltridecanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-007c-9320000000-0a589e054c5fec724012	Spectrum
Predicted GC-MS	12-Methyltridecanoic 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	splash10-01t9-0390000000-1fcb69c0123c1901f41c	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-07f0-6930000000-b3ad5a5834a3f3d78d38	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9200000000-9e5ec634573d94de1d69	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0190000000-1315617aee32334d628d	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0059-2590000000-c120ca42c76ed366125f	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9400000000-0c6f93c1481625c12735	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0551-9220000000-b69014cc16607fc02cfc	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-9000000000-31221aa1256e3fc4788f	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-f7d444420e9e1aa2f49b	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-729bd19938497f4fbd31	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-0190000000-0aa51681227ab1202dc2	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9410000000-3ea7d0051e92c594d5a2	Spectrum

NMR

Not Available

External Links

ChemSpider ID

453842

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

520298

Pubchem Substance ID

Not Available

ChEBI ID

43722

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31072

CRC / DFC (Dictionary of Food Compounds) ID

CQM40-V:CQM40-V

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

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

Showing Compound 12-Methyltridecanoic acid (FDB003074)

Structure for FDB003074 (12-Methyltridecanoic acid)