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CHEBI:169810 - 5,13-bis(3,4-dihydroxyphenyl)-18-[3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0?,??.0?,?.0??,??]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

ChEBI IDCHEBI:169810
ChEBI Name5,13-bis(3,4-dihydroxyphenyl)-18-[3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0?,??.0?,?.0??,??]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H38O18
Net Charge0
Average Mass878.792
Monoisotopic Mass878.20581
SMILESCOc1cc(C2Oc3cc(O)cc(O)c3C(c3c(O)cc4c(c3O)C3c5c(cc(O)c6c5OC(c5ccc(O)c(O)c5)C(O)C6)OC(c5ccc(O)c(O)c5)(O4)C3O)C2O)ccc1O
InChIInChI=1S/C46H38O18/c1-60-30-9-17(3-6-23(30)50)43-41(58)38(34-27(54)11-19(47)12-31(34)61-43)35-28(55)15-32-36(40(35)57)39-37-33(64-46(63-32,45(39)59)18-4-7-22(49)26(53)10-18)14-24(51)20-13-29(56)42(62-44(20)37)16-2-5-21(48)25(52)8-16/h2-12,14-15,29,38-39,41-43,45,47-59H,13H2,1H3
InChIKeyHKSPNDFOBZXGBR-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)
5,13-bis(3,4-dihydroxyphenyl)-18-[3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0?,??.0?,?.0??,??]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol (CHEBI:169810) is a flavonoid oligomer (CHEBI:72720)
IUPAC Name 
5,13-bis(3,4-dihydroxyphenyl)-18-[3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-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
HMDB0125928HMDB