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CHEBI:192062 - Isotheaflavin

ChEBI IDCHEBI:192062
ChEBI NameIsotheaflavin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H24O12
Net Charge0
Average Mass564.499
Monoisotopic Mass564.12678
SMILES[H][C@]1(c2cc(O)c(O)c3c(O)c(=O)cc([C@H]4Oc5cc(O)cc(O)c5C[C@@H]4O)cc23)Oc2cc(O)cc(O)c2C[C@H]1O
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-XDPYCTQPSA-N
Species of MetaboliteComponentSourceComments
Populus trichocarpa (ncbitaxon:3694) root (BTO:0001188) MetaboLights (MTBLS4196)
ChEBI Ontology
Outgoing Relation(s)
Isotheaflavin (CHEBI:192062) is a catechin (CHEBI:23053)
IUPAC Name 
3,4,5-trihydroxy-8-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one
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103883010ChemSpider