ChemFOnt: Showing chemical card for 2,6,10-Trimethylundecanoic acid (CFc000001501)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:46:09 UTC

Chemfont ID

CFc000001501

Molecule Identification

Common Name

2,6,10-Trimethylundecanoic acid

Definition

Accumulates in patients with deficiency of alpha-methylacyl-CoA racemase.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,6,10-Trimethylundecanoate	Generator
2,6,10-Trimethyl-undecanoate	Generator, HMDB

Chemical Formula

C₁₄H₂₈O₂

Average Molecular Weight

228.3709

Monoisotopic Molecular Weight

228.20893014

IUPAC Name

2,6,10-trimethylundecanoic acid

Traditional Name

2,6,10-trimethylundecanoate

CAS Registry Number

1115-94-2

SMILES

CC(C)CCCC(C)CCCC(C)C(O)=O

InChI Identifier

InChI=1S/C14H28O2/c1-11(2)7-5-8-12(3)9-6-10-13(4)14(15)16/h11-13H,5-10H2,1-4H3,(H,15,16)

InChI Key

QFIWFUDXERFOIY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-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

Branched fatty acids (LMFA01020285 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0002221)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0002221)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002221)

Source

Endogenous

Endogenous (HMDB: HMDB0002221)

Animal

Animal (HMDB: HMDB0002221)

Exogenous

Food

Food (HMDB: HMDB0002221)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0002221)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0002221)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0002221)

Lipid metabolism pathway (HMDB: HMDB0002221)

Cellular process

Cell signaling (HMDB: HMDB0002221)

Biochemical process

Lipid transport (HMDB: HMDB0002221)

Role

Biological role

Energy source (HMDB: HMDB0002221)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002221)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.003 g/L	ALOGPS
logP	5.25	ALOGPS
logP	5.15	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	5	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	9	ChemAxon
Refractivity	67.75 m³·mol⁻¹	ChemAxon
Polarizability	28.91 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0002221

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022915

KNApSAcK ID

Not Available

Chemspider ID

2310089

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6556

PubChem Compound

3047764

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Kuraray Co., Ltd., Japan. 2,6,10-Trimethylundecanoic acid and 2,6,10-trimethyl-9-undecenoic acid. Jpn. Kokai Tokkyo Koho (1985), 4 pp.

Showing chemical card for 2,6,10-Trimethylundecanoic acid (CFc000001501)

MOL for CFc000001501 (2,6,10-Trimethylundecanoic acid)

3D MOL for CFc000001501 (2,6,10-Trimethylundecanoic acid)

3D SDF for CFc000001501 (2,6,10-Trimethylundecanoic acid)

3D-SDF for CFc000001501 (2,6,10-Trimethylundecanoic acid)

PDB for CFc000001501 (2,6,10-Trimethylundecanoic acid)

3D PDB for CFc000001501 (2,6,10-Trimethylundecanoic acid)

SMILES for CFc000001501 (2,6,10-Trimethylundecanoic acid)

INCHI for CFc000001501 (2,6,10-Trimethylundecanoic acid)

Structure for CFc000001501 (2,6,10-Trimethylundecanoic acid)

3D Structure for CFc000001501 (2,6,10-Trimethylundecanoic acid)