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CHEBI:169322 - Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin

ChEBI IDCHEBI:169322
ChEBI NameEpicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H36O18
Net Charge0
Average Mass864.765
Monoisotopic Mass864.19016
SMILESOc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2c1c(O)cc2c(c1O)C1c3c(cc(O)c4c3OC(c3ccc(O)c(O)c3)C(O)C4)OC(c3ccc(O)c(O)c3)(O2)C1O
InChIInChI=1S/C45H36O18/c46-18-10-27(54)33-30(11-18)60-42(16-2-5-21(48)25(52)8-16)40(58)37(33)34-28(55)14-31-35(39(34)57)38-36-32(63-45(62-31,44(38)59)17-3-6-22(49)26(53)9-17)13-23(50)19-12-29(56)41(61-43(19)36)15-1-4-20(47)24(51)7-15/h1-11,13-14,29,37-38,40-42,44,46-59H,12H2
InChIKeySSOWHRNCDFFKAK-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)
Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin (CHEBI:169322) is a flavonoid oligomer (CHEBI:72720)
IUPAC Name 
5,13-bis(3,4-dihydroxyphenyl)-18-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol
Manual XrefsDatabases
35013941ChemSpider
HMDB0035504HMDB