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CHEBI:172637 - Theaflagallin

ChEBI IDCHEBI:172637
ChEBI NameTheaflagallin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H16O9
Net Charge0
Average Mass400.339
Monoisotopic Mass400.07943
SMILESO=c1cc(C2Oc3cc(O)cc(O)c3CC2O)cc2cc(O)c(O)c(O)c2c1O
InChIInChI=1S/C20H16O9/c21-9-4-11(22)10-6-14(25)20(29-15(10)5-9)8-1-7-2-13(24)18(27)19(28)16(7)17(26)12(23)3-8/h1-5,14,20-22,24-25,27-28H,6H2,(H,23,26)
InChIKeyKOXRJHMEFYNYME-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2633)
ChEBI Ontology
Outgoing Relation(s)
Theaflagallin (CHEBI:172637) is a 1-benzopyran (CHEBI:38443)
IUPAC Name 
2,3,4,5-tetrahydroxy-8-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-6-one
Manual XrefsDatabases
HMDB0033287HMDB
35013579ChemSpider