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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Catechin 3-O-(1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate)
ChEBI ID CHEBI:168681
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H20O9
Net Charge 0
Average Mass 428.393
Monoisotopic Mass 428.11073
InChI InChI=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
InChIKey GDLNMYMKZGPSKH-RUYIAYPLSA-N
SMILES O1[C@@H]([C@@H](OC(=O)C2(O)C(=O)CCC=C2)CC=3C1=CC(O)=CC3O)C4=CC(O)=C(O)C=C4
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
10290157 ChemSpider
LMPK12020108 LIPID MAPS
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