Bovine Metabolome Database: Showing metabocard for 3-Cresotinic acid (BMDB0063625)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-10-19 17:24:22 UTC

Update Date

2020-04-22 15:54:25 UTC

BMDB ID

BMDB0063625

Secondary Accession Numbers

BMDB63625

Metabolite Identification

Common Name

3-Cresotinic acid

Description

3-Cresotinic acid, also known as 2,3-cresotinate or homosalicylic acid, belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. 3-Cresotinic acid exists in all living organisms, ranging from bacteria to humans. Based on a literature review a small amount of articles have been published on 3-Cresotinic acid.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2,3-Cresotinic acid	ChEBI
2-Hydroxy-3-methylbenzoic acid	ChEBI
2-Hydroxy-m-toluic acid	ChEBI
3-Methyl-2-hydroxybenzoic acid	ChEBI
3-Methylsalicylsaeure	ChEBI
3-MS	ChEBI
Acide hydroxytoluique	ChEBI
Acido hidroxitoluico	ChEBI
Acidum hydroxytoluicum	ChEBI
beta-Cresotinic acid	ChEBI
Cresotic acid	ChEBI
Cresotinic acid	ChEBI
Homosalicylic acid	ChEBI
Hydroxytoluic acid	ChEBI
Hydroxytoluylsaeure	ChEBI
O-Cresotic acid	ChEBI
O-Cresotinic acid	ChEBI
O-Homosalicylic acid	ChEBI
2,3-Cresotinate	Generator
2-Hydroxy-3-methylbenzoate	Generator
2-Hydroxy-m-toluate	Generator
3-Methyl-2-hydroxybenzoate	Generator
b-Cresotinate	Generator
b-Cresotinic acid	Generator
beta-Cresotinate	Generator
Β-cresotinate	Generator
Β-cresotinic acid	Generator
Cresotate	Generator
Cresotinate	Generator
Homosalicylate	Generator
Hydroxytoluate	Generator
O-Cresotate	Generator
O-Cresotinate	Generator
O-Homosalicylate	Generator
3-Cresotinate	Generator
2,3-Cresotate	HMDB
2,3-Cresotic acid	HMDB
2-Hydroxy-3-methyl-benzoate	HMDB
2-Hydroxy-3-methyl-benzoic acid	HMDB
3-Methylsalicylate	HMDB, Generator
3-Methylsalicylic acid	HMDB, Generator

Chemical Formula

C₈H₈O₃

Average Molecular Weight

152.1473

Monoisotopic Molecular Weight

152.047344122

IUPAC Name

2-hydroxy-3-methylbenzoic acid

Traditional Name

cresotic acid

CAS Registry Number

83-40-9

SMILES

CC1=C(O)C(=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)

InChI Key

WHSXTWFYRGOBGO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acids

Alternative Parents

Substituents

Salicylic acid
Benzoic acid
Benzoyl
O-cresol
1-hydroxy-4-unsubstituted benzenoid
Toluene
Phenol
Vinylogous acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monohydroxybenzoic acid (CHEBI:20141 )

Ontology

Status

Detected but not Quantified

Origin

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cell membrane
Membrane

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	2.86	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
logP	2.38	ALOGPS
logP	2.49	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	2.8	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	40.34 m³·mol⁻¹	ChemAxon
Polarizability	14.89 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Biological Properties

Cellular Locations

Cell membrane
Membrane

Biospecimen Locations

Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 29291809	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0002390

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

4-Methylsalicylic acid

METLIN ID

6661

PubChem Compound

6738

PDB ID

Not Available

ChEBI ID

20141

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Mung D, Li L: Applying quantitative metabolomics based on chemical isotope labeling LC-MS for detecting potential milk adulterant in human milk. Anal Chim Acta. 2018 Feb 25;1001:78-85. doi: 10.1016/j.aca.2017.11.019. Epub 2017 Nov 14. [PubMed:29291809 ]

Showing metabocard for 3-Cresotinic acid (BMDB0063625)

Structure for BMDB0063625 (3-Cresotinic acid)