CHEBI:172852 - Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin

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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 Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin
ChEBI ID CHEBI:172852
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C45H38O21
Net Charge 0
Average Mass 914.778
Monoisotopic Mass 914.19056
InChI InChI=1S/C45H38O21/c46-15-7-18(48)30-29(8-15)64-42(13-3-24(54)37(60)25(55)4-13)39(62)34(30)32-20(50)11-21(51)33-35(40(63)43(66-45(32)33)14-5-26(56)38(61)27(57)6-14)31-19(49)10-17(47)16-9-28(58)41(65-44(16)31)12-1-22(52)36(59)23(53)2-12/h1-8,10-11,28,34-35,39-43,46-63H,9H2/t28-,34-,35+,39-,40-,41+,42+,43+/m0/s1
InChIKey NVTLDVSBUJGIAD-QHBXHTPSSA-N
SMILES O1[C@@H]([C@@H](O)[C@@](C=2C1=C([C@]3([C@H](O)[C@H](OC=4C3=C(O)C=C(O)C4)C5=CC(O)=C(O)C(O)=C5)[H])C(O)=CC2O)(C=6C=7O[C@@H]([C@@H](O)CC7C(O)=CC6O)C8=CC(O)=C(O)C(O)=C8)[H])C9=CC(O)=C(O)C(O)=C9
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
ChEBI Ontology
Outgoing Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin (CHEBI:172852) is a flavonoid oligomer (CHEBI:72720)
IUPAC Name
(2R,3S,4R)-2-(3,4,5-trihydroxyphenyl)-4-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Manual Xrefs Databases
30777487 ChemSpider
HMDB0040378 HMDB
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