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CHEBI:169745 - 5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one

Default Structure
ChEBI IDCHEBI:169745
ChEBI Name5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H32O8
Net Charge0
Average Mass412.479
Monoisotopic Mass412.20972
SMILESCC(C)CC(=O)C1=C(O)C(O)(C(=O)CC2OC2(C)C)C(CC(O)C(C)(C)O)C1=O
InChIInChI=1S/C21H32O8/c1-10(2)7-12(22)16-17(25)11(8-13(23)19(3,4)27)21(28,18(16)26)14(24)9-15-20(5,6)29-15/h10-11,13,15,23,26-28H,7-9H2,1-6H3
InChIKeyZBRPCUWVJNPMIY-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)
5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one (CHEBI:169745) is a ketone (CHEBI:17087)
IUPAC Name 
5-(2,3-dihydroxy-3-methylbutyl)-4-[2-(3,3-dimethyloxiran-2-yl)acetyl]-3,4-dihydroxy-2-(3-methylbutanoyl)cyclopent-2-en-1-one
Manual XrefsDatabases
35013129ChemSpider
HMDB0030082HMDB