ChemFOnt: Showing chemical card for 2-Methyl-3-hydroxyvaleric acid (CFc000010419)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:57:51 UTC

Chemfont ID

CFc000010419

Molecule Identification

Common Name

2-Methyl-3-hydroxyvaleric acid

Definition

2-Methyl-3-hydroxyvaleric acid might be a urine target compound in maple syrup urine disease.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methyl-3-hydroxyvalerate	Generator
3-Hydroxy-2-methylvalerate	HMDB
3-Hydroxy-2-methylpentanoate	HMDB
3-Hydroxy-2-methylvaleric acid	HMDB

Chemical Formula

C₆H₁₂O₃

Average Molecular Weight

132.1577

Monoisotopic Molecular Weight

132.07864425

IUPAC Name

3-hydroxy-2-methylpentanoic acid

Traditional Name

3-hydroxy-2-methylpentanoic acid

CAS Registry Number

28892-73-1

SMILES

CCC(O)C(C)C(O)=O

InChI Identifier

InChI=1S/C6H12O3/c1-3-5(7)4(2)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)

InChI Key

NVIHALDXJWGLFD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Hydroxy fatty acids

Alternative Parents

Substituents

Beta-hydroxy acid
Branched fatty acid
Hydroxy fatty acid
Short-chain hydroxy acid
Methyl-branched fatty acid
Hydroxy acid
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0029166)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	184 g/L	ALOGPS
logP	0.4	ALOGPS
logP	0.68	ChemAxon
logS	0.14	ALOGPS
pKa (Strongest Acidic)	4.63	ChemAxon
pKa (Strongest Basic)	-2.9	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	3	ChemAxon
Refractivity	32.56 m³·mol⁻¹	ChemAxon
Polarizability	13.77 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0029166

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

134822

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

152968

PDB ID

Not Available

ChEBI ID

173537

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Methyl-3-hydroxyvaleric acid (CFc000010419)

MOL for CFc000010419 (2-Methyl-3-hydroxyvaleric acid)

3D MOL for CFc000010419 (2-Methyl-3-hydroxyvaleric acid)

3D SDF for CFc000010419 (2-Methyl-3-hydroxyvaleric acid)

3D-SDF for CFc000010419 (2-Methyl-3-hydroxyvaleric acid)

PDB for CFc000010419 (2-Methyl-3-hydroxyvaleric acid)

3D PDB for CFc000010419 (2-Methyl-3-hydroxyvaleric acid)

SMILES for CFc000010419 (2-Methyl-3-hydroxyvaleric acid)

INCHI for CFc000010419 (2-Methyl-3-hydroxyvaleric acid)

Structure for CFc000010419 (2-Methyl-3-hydroxyvaleric acid)

3D Structure for CFc000010419 (2-Methyl-3-hydroxyvaleric acid)