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CHEBI:190093 - Isoneotheaflavin

ChEBI IDCHEBI:190093
ChEBI NameIsoneotheaflavin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H24O12
Net Charge0
Average Mass564.499
Monoisotopic Mass564.12678
SMILESO=c1cc(C2Oc3cc(O)cc(O)c3C[C@@H]2O)cc2c(C3Oc4cc(O)cc(O)c4C[C@@H]3O)cc(O)c(O)c2c1O
InChIInChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28?,29?/m0/s1
InChIKeyIPMYMEWFZKHGAX-YFVLFDEISA-N
Species of MetaboliteComponentSourceComments
Brassica napus (ncbitaxon:3708) flower (BTO:0000469) MetaboLights (MTBLS3950)
ChEBI Ontology
Outgoing Relation(s)
Isoneotheaflavin (CHEBI:190093) is a catechin (CHEBI:23053)
IUPAC Name 
3,4,5-trihydroxy-1,8-bis[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one
Manual XrefsDatabases
35032844ChemSpider
HMDB0029256HMDB