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CHEBI:168710 - Catechin-(4alpha->8)-gallocatechin-(4alpha->8)-catechin

ChEBI IDCHEBI:168710
ChEBI NameCatechin-(4alpha->8)-gallocatechin-(4alpha->8)-catechin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H38O19
Net Charge0
Average Mass882.780
Monoisotopic Mass882.20073
SMILESOc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2c1c(O)cc(O)c2c1OC(c1cc(O)c(O)c(O)c1)C(O)C2c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(O)C2
InChIInChI=1S/C45H38O19/c46-17-9-24(52)32-31(10-17)62-42(15-2-4-20(48)23(51)6-15)39(60)36(32)34-26(54)13-27(55)35-37(40(61)43(64-45(34)35)16-7-28(56)38(59)29(57)8-16)33-25(53)12-21(49)18-11-30(58)41(63-44(18)33)14-1-3-19(47)22(50)5-14/h1-10,12-13,30,36-37,39-43,46-61H,11H2
InChIKeyIHBGHNWUFNXKJX-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-(4alpha->8)-gallocatechin-(4alpha->8)-catechin (CHEBI:168710) is a flavonoid oligomer (CHEBI:72720)
IUPAC Name 
8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Manual XrefsDatabases
35014559ChemSpider
HMDB0038375HMDB