ChemFOnt: Showing chemical card for L-(+)-Tuberculostearic acid (CFc000223875)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:45:53 UTC

Chemfont ID

CFc000223875

Molecule Identification

Common Name

L-(+)-Tuberculostearic acid

Definition

Tuberculostearic acid, also known as 10-methylstearic acid or 10-methyloctadecanoate, 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 Tuberculostearic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
10-Methyloctadecanoic acid	ChEBI
10-Methylstearic acid	ChEBI
10-Methyloctadecanoate	Generator
10-Methylstearate	Generator
Tuberculostearate	Generator
10-Methyl-octadecanoate	HMDB, Generator
10-Methyl-octadecanoic acid	HMDB
L-(+)-Tuberculostearic acid	HMDB
Tuberculostearic acid	MeSH

Chemical Formula

C₁₉H₃₈O₂

Average Molecular Weight

298.5038

Monoisotopic Molecular Weight

298.28718046

IUPAC Name

10-methyloctadecanoic acid

Traditional Name

tuberculostearic acid

CAS Registry Number

542-47-2

SMILES

CCCCCCCCC(C)CCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C19H38O2/c1-3-4-5-6-9-12-15-18(2)16-13-10-7-8-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)

InChI Key

BEOUGZFCUMNGOU-UHFFFAOYSA-N

Chemical Taxonomy

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:68565 )
methyl-branched fatty acid (CHEBI:68565 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.2e-05 g/L	ALOGPS
logP	8.33	ALOGPS
logP	7.43	ChemAxon
logS	-6.7	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	16	ChemAxon
Refractivity	90.83 m³·mol⁻¹	ChemAxon
Polarizability	40.17 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