MiMeDB: Showing metabocard for 2,3-Dihydroxyisovaleric acid (MMDBc0031691)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:44:34 UTC

Update Date

2024-10-17 06:42:34 UTC

Metabolite ID

MMDBc0031691

Metabolite Identification

Common Name

2,3-Dihydroxyisovaleric acid

Description

2,3-dihydroxyisovaleric acid (or 2,3-Dihydroxy-3-methylbutanoate) is invovled in branched chain amino acid biosynthesis. It is a substrate for Ketol-acid reductoisomerase (ilvC). This enzyme catalyzes the reaction: (R)-2,3-dihydroxy-3-methylbutanoate + NADP+ = (S)-2-hydroxy-2-methyl-3-oxobutanoate + NADPH.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3-Dihydroxy-3-methylbutyric acid	ChEBI
2,3-Dihydroxy-isovaleric acid	ChEBI
alpha,beta-Dihydroxyisovaleric acid	ChEBI
2,3-Dihydroxy-isovalerate	Kegg
2,3-Dihydroxy-3-methylbutyrate	Generator
a,b-Dihydroxyisovalerate	Generator
a,b-Dihydroxyisovaleric acid	Generator
alpha,beta-Dihydroxyisovalerate	Generator
Α,β-dihydroxyisovalerate	Generator
Α,β-dihydroxyisovaleric acid	Generator
2,3-Dihydroxyisovalerate	Generator
alpha,beta-Dihydroxyisovaleric acid, (+-)-isomer	MeSH
alpha,beta-Dihydroxyisovaleric acid, (R)-isomer	MeSH
alpha,beta-Dihydroxyisovaleric acid, monosodium salt	MeSH

Molecular Formula

C₅H₁₀O₄

Average Mass

134.1305

Monoisotopic Mass

134.057908808

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

1756-18-9

SMILES

Not Available

InChI Identifier

InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)

InChI Key

JTEYKUFKXGDTEU-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

Branched fatty acid
Methyl-branched fatty acid
Short-chain hydroxy acid
Hydroxy fatty acid
Alpha-hydroxy acid
Hydroxy acid
Monosaccharide
Tertiary alcohol
1,2-diol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dihydroxy monocarboxylic acid (CHEBI:15689 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00019678

Chemspider ID

Not Available

KEGG Compound ID

C04039

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

677

PDB ID

Not Available

ChEBI ID

15689

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920 ]

Showing metabocard for 2,3-Dihydroxyisovaleric acid (MMDBc0031691)

MOL for #<Metabolite:0x00007faaf4d13930>

3D MOL for #<Metabolite:0x00007faaf4d13930>

3D SDF for #<Metabolite:0x00007faaf4d13930>

3D-SDF for #<Metabolite:0x00007faaf4d13930>

PDB for #<Metabolite:0x00007faaf4d13930>

3D PDB for #<Metabolite:0x00007faaf4d13930>

SMILES for #<Metabolite:0x00007faaf4d13930>

INCHI for #<Metabolite:0x00007faaf4d13930>

Structure for #<Metabolite:0x00007faaf4d13930>

3D Structure for #<Metabolite:0x00007faaf4d13930>