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CHEBI:172491 - Isopropyl citrate

ChEBI IDCHEBI:172491
ChEBI NameIsopropyl citrate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC3H8O.C7H10O6
Net Charge0
Average Mass250.247
Monoisotopic Mass250.10525
SMILESCC(=O)CC(O)(CC(=O)O)C(=O)O.CC(C)O
InChIInChI=1S/C7H10O6.C3H8O/c1-4(8)2-7(13,6(11)12)3-5(9)10;1-3(2)4/h13H,2-3H2,1H3,(H,9,10)(H,11,12);3-4H,1-2H3
InChIKeyXBLJCYOUYPSETL-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2633)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Isopropyl citrate (CHEBI:172491) is a oxo carboxylic acid (CHEBI:25754)
IUPAC Name 
2-hydroxy-2-(2-oxopropyl)butanedioic acid;propan-2-ol
Manual XrefsDatabases
HMDB0032353HMDB
55836ChemSpider
Registry NumbersSources
CAS:39413-05-3ChemIDplus