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CHEBI:168595 - 1-Isopropyl citrate

Default Structure
ChEBI IDCHEBI:168595
ChEBI Name1-Isopropyl citrate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC9H14O7
Net Charge0
Average Mass234.204
Monoisotopic Mass234.07395
SMILESCC(C)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C9H14O7/c1-5(2)16-7(12)4-9(15,8(13)14)3-6(10)11/h5,15H,3-4H2,1-2H3,(H,10,11)(H,13,14)
InChIKeySKHXHUZZFVMERR-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
1-Isopropyl citrate (CHEBI:168595) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
2-hydroxy-2-(2-oxo-2-propan-2-yloxyethyl)butanedioic acid
Manual XrefsDatabases
7991831ChemSpider
HMDB0032438HMDB
Registry NumbersSources
CAS:1321-57-9ChemIDplus