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CHEBI:168681 - Catechin 3-O-(1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate)

ChEBI IDCHEBI:168681
ChEBI NameCatechin 3-O-(1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H20O9
Net Charge0
Average Mass428.393
Monoisotopic Mass428.11073
SMILESO=C1CCC=CC1(O)C(=O)O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C22H20O9/c23-12-8-15(25)13-10-18(31-21(28)22(29)6-2-1-3-19(22)27)20(30-17(13)9-12)11-4-5-14(24)16(26)7-11/h2,4-9,18,20,23-26,29H,1,3,10H2/t18-,20+,22?/m0/s1
InChIKeyGDLNMYMKZGPSKH-RUYIAYPLSA-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)
Catechin 3-O-(1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate) (CHEBI:168681) is a catechin (CHEBI:23053)
IUPAC Name 
[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
Manual XrefsDatabases
LMPK12020108LIPID MAPS
10290157ChemSpider