MiMeDB: Showing metabocard for (2R,3S)-2-Hydroxybutane-1,2,3-tricarboxylate (MMDBc0031739)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:47:13 UTC

Update Date

2022-08-31 18:24:06 UTC

MiMeDB ID

MMDBc0031739

Metabolite Identification

Common Name

(2R,3S)-2-Hydroxybutane-1,2,3-tricarboxylate

Description

(2R,3S)-2-Hydroxybutane-1,2,3-tricarboxylate is an intermediate in methylcitrate metabolism. It is involved in the reaction propinoyl-CoA + H2O + oxaloacetate = (2R,3S)-2-hydroxybutane-1,2,3-tricarboxylate + CoA which is mediated by the enzyme: 2-methylcitrate synthase.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S,3S)-2-Methylcitrate	Kegg
2-Hydroxybutane-1,2,3-tricarboxylate	Kegg
(2S,3S)-2-Hydroxybutane-1,2,3-tricarboxylate	Kegg
(2S,3S)-2-Methylcitric acid	Generator
2-Hydroxybutane-1,2,3-tricarboxylic acid	Generator
(2S,3S)-2-Hydroxybutane-1,2,3-tricarboxylic acid	Generator
(2R,3S)-2-Hydroxybutane-1,2,3-tricarboxylic acid	Generator
(2R,3S)-2-Hydroxybutane-1,2,3-tricarboxylate	ChEBI
(2R,3S)-2-Methylcitrate	Generator
2-Methylcitric acid	MeSH
3-Carboxy-3-hydroxy-2-methylpentanedioic acid	MeSH
2-Methylcitrate	MeSH
2-Methylcitric acid, 3H-labeled	MeSH
Methylcitric acid	MeSH

Chemical Formula

C₇H₁₀O₇

Average Molecular Weight

206.1501

Monoisotopic Molecular Weight

206.042652674

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m1/s1

InChI Key

YNOXCRMFGMSKIJ-WVBDSBKLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Hydroxy acid
Alpha-hydroxy acid
Tertiary alcohol
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-methylcitric acid (CHEBI:30836 )

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

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	1	Human	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C02225

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439681

PDB ID

Not Available

ChEBI ID

30836

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Sajed T, Marcu A, Ramirez M, Pon A, Guo AC, Knox C, Wilson M, Grant JR, Djoumbou Y, Wishart DS: ECMDB 2.0: A richer resource for understanding the biochemistry of E. coli. Nucleic Acids Res. 2016 Jan 4;44(D1):D495-501. doi: 10.1093/nar/gkv1060. Epub 2015 Oct 19. [PubMed:26481353 ]

Showing metabocard for (2R,3S)-2-Hydroxybutane-1,2,3-tricarboxylate (MMDBc0031739)

MOL for #<Metabolite:0x000055b76db8b378>

3D MOL for #<Metabolite:0x000055b76db8b378>

3D SDF for #<Metabolite:0x000055b76db8b378>

3D-SDF for #<Metabolite:0x000055b76db8b378>

PDB for #<Metabolite:0x000055b76db8b378>

3D PDB for #<Metabolite:0x000055b76db8b378>

SMILES for #<Metabolite:0x000055b76db8b378>

INCHI for #<Metabolite:0x000055b76db8b378>

Structure for #<Metabolite:0x000055b76db8b378>

3D Structure for #<Metabolite:0x000055b76db8b378>