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CHEBI:169079 - Catechin 3',5-diglucoside

ChEBI IDCHEBI:169079
ChEBI NameCatechin 3',5-diglucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H34O16
Net Charge0
Average Mass614.553
Monoisotopic Mass614.18469
SMILESOCC1OC(Oc2cc(C3Oc4cc(O)cc(OC5OC(CO)C(O)C(O)C5O)c4CC3O)ccc2O)C(O)C(O)C1O
InChIInChI=1S/C27H34O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-13(32)25(39-14)9-1-2-12(31)16(3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-5,13,17-38H,6-8H2
InChIKeyLCSWUKTXJWVVJX-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)
Catechin 3',5-diglucoside (CHEBI:169079) is a flavonoids (CHEBI:72544)
Catechin 3',5-diglucoside (CHEBI:169079) is a glycoside (CHEBI:24400)
IUPAC Name 
2-[[3,7-dihydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Manual XrefsDatabases
HMDB0037951HMDB