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

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ChEBI Name 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 ID CHEBI:169810
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C46H38O18
Net Charge 0
Average Mass 878.792
Monoisotopic Mass 878.20581
InChI InChI=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
InChIKey HKSPNDFOBZXGBR-UHFFFAOYSA-N
SMILES O1C2(OC3=C(C(C2O)C4=C1C=C(O)C5=C4OC(C(O)C5)C6=CC(O)=C(O)C=C6)C(O)=C(C7C(O)C(OC=8C7=C(O)C=C(O)C8)C9=CC(OC)=C(O)C=C9)C(O)=C3)C%10=CC(O)=C(O)C=C%10
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 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 Xref Database
HMDB0125928 HMDB
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