CHEBI:180825 - Pavetannin C1

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Pavetannin C1
ChEBI ID CHEBI:180825
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C60H48O24
Net Charge 0
Average Mass 1153.020
Monoisotopic Mass 1152.25355
InChI InChI=1S/C60H48O24/c61-23-13-34(71)42-39(14-23)80-55(20-2-6-26(63)31(68)10-20)52(77)48(42)43-36(73)17-40-46(51(43)76)50-47-41(84-60(83-40,59(50)79)22-4-8-28(65)33(70)12-22)18-37(74)45-49(53(78)56(82-58(45)47)21-3-7-27(64)32(69)11-21)44-35(72)16-29(66)24-15-38(75)54(81-57(24)44)19-1-5-25(62)30(67)9-19/h1-14,16-18,38,48-50,52-56,59,61-79H,15H2
InChIKey VFVVDFLDUBZQGX-UHFFFAOYSA-N
SMILES O1C2(OC3=C(C(C2O)C=4C=5OC(C(O)C(C5C(O)=CC14)C=6C=7OC(C(O)CC7C(O)=CC6O)C8=CC(O)=C(O)C=C8)C9=CC(O)=C(O)C=C9)C(O)=C(C%10C(O)C(OC=%11C%10=C(O)C=C(O)C%11)C%12=CC(O)=C(O)C=C%12)C(O)=C3)C%13=CC(O)=C(O)C=C%13
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood serum (BTO:0000133). See: MetaboLights Study
ChEBI Ontology
Outgoing Pavetannin C1 (CHEBI:180825) 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]-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-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 Xrefs Databases
35014454 ChemSpider
HMDB0037670 HMDB
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