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CHEBI:35128 - (2S)-2-isopropylmalic acid

ChEBI IDCHEBI:35128
ChEBI Name(2S)-2-isopropylmalic acid
Stars
ASCII Name(2S)-2-isopropylmalic acid
DefinitionAn optically active form of 2-isopropylmalic acid having S-configuration.
Last Modified3 August 2016
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC7H12O5
Net Charge0
Average Mass176.168
Monoisotopic Mass176.06847
SMILESCC(C)[C@@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1
InChIKeyBITYXLXUCSKTJS-ZETCQYMHSA-N
Roles Classification
Chemical Roles:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
(2S)-2-isopropylmalic acid (CHEBI:35128) is a 2-isopropylmalic acid (CHEBI:28635)
(2S)-2-isopropylmalic acid (CHEBI:35128) is conjugate acid of (2S)-2-isopropylmalate(2−) (CHEBI:1178)
Incoming Relation(s)
(2S)-2-isopropylmalate(2−) (CHEBI:1178) is conjugate base of (2S)-2-isopropylmalic acid (CHEBI:35128)
IUPAC Name 
(2S)-2-hydroxy-2-(propan-2-yl)butanedioic acid
Synonyms  Source
(2S)-2-hydroxy-2-isopropylsuccinic acidChEBI
(3S)-3-carboxy-3-hydroxy-4-methylpentanoic acidChEBI
(3S)-3-carboxy-3-hydroxyisocaproic acidChEBI
(S)-2-Hydroxy-2-(isopropyl)succinic acidChemIDplus
(2S)-2-Hydroxy-2-isopropylsuccinic acidKEGG COMPOUND
3-Carboxy-3-hydroxy-4-methylpentanoateKEGG COMPOUND
Manual XrefsDatabases
C02504KEGG COMPOUND
HMDB0000402HMDB
LMFA01170083LIPID MAPS
C00019690KNApSAcK
Registry NumbersSources
Reaxys:2085861Reaxys
CAS:49601-06-1ChemIDplus