ContaminantDB: Trimethyltridecanoic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 05:45:55 UTC

Update Date

2016-11-09 01:21:18 UTC

Accession Number

CHEM035433

Identification

Common Name

Trimethyltridecanoic acid

Class

Small Molecule

Description

A methyl-branched fatty acid consisting of tridecanoic acid having methyl substituents at positions 4, 8 and 12.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4,8,12-TMTD	ChEBI
4,8,12-Tri-me 13:0	ChEBI
4,8,12-Tri-me C13:0	ChEBI
4,8,12-Trimethyldecylic acid	ChEBI
Trimethyldecanoic acid	ChEBI
4,8,12-Trimethyldecylate	Generator
Trimethyldecanoate	Generator
Trimethyltridecanoate	Generator
4,8,12-Trimethyl-tridecanoate	HMDB, Generator
4,8,12-Trimethyl-tridecanoic acid	HMDB
4,8,12-Trimethyltridecanoate	HMDB
4,8,12-Trimethyltridecanoic acid	HMDB, MeSH

Chemical Formula

C₁₆H₃₂O₂

Average Molecular Mass

256.424 g/mol

Monoisotopic Mass

256.240 g/mol

CAS Registry Number

10339-73-8

IUPAC Name

4,8,12-trimethyltridecanoic acid

Traditional Name

trimethyltridecanoic acid

SMILES

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

InChI Identifier

InChI=1S/C16H32O2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16(17)18/h13-15H,5-12H2,1-4H3,(H,17,18)

InChI Key

FUYCAQNCWDAOLQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Farsesane sesquiterpenoid
Long-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty acid (CHEBI:58966 )
methyl-branched fatty acid (CHEBI:58966 )
Branched fatty acids (LMFA01020249 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00052 g/L	ALOGPS
logP	5.94	ALOGPS
logP	5.78	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	5.04	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	76.93 m³·mol⁻¹	ChemAxon
Polarizability	33.09 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8920000000-41b7b38ce4f193e1a139	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-03ki-9421000000-9dc22fa5171f54b71280	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0290000000-170b0027924ef8889e91	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bti-5960000000-f230a955d5461f660483	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-9500000000-0d78f53cb4b8c94a8c27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-f3b31442140c2dcaa3e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-1090000000-5596a27b853f3785687b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9320000000-ebbd1844d8e16baacc79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-4e97984e77112e036261	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1090000000-a8a2d9872bfee66767cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0lyc-4940000000-090ff8dc3df8a6885766	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-4390000000-3f4038949bebc3123c62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0c10-9300000000-7e8fef2fc60fc89e4056	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-3b2e3bf66f74ae25f86e	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0002396

FooDB ID

FDB022994

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

133527

ChEBI ID

58966

PubChem Compound ID

151503

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=5656833

2. Spath, Ernst; Kesztler, Friedrich. Natural coumarins. XXXI. Constitution of ammoresinol. Berichte der Deutschen Chemischen Gesellschaft [Abteilung] B: Abhandlungen (1937), 70B 1255-8.

3. Poulos A, Sharp P, Fellenberg AJ, Johnson DW: Accumulation of pristanic acid (2, 6, 10, 14 tetramethylpentadecanoic acid) in the plasma of patients with generalised peroxisomal dysfunction. Eur J Pediatr. 1988 Feb;147(2):143-7.

Trimethyltridecanoic acid (CHEM035433)

Structure for CHEM035433: Trimethyltridecanoic acid