Theaflavin

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For Research Use Only | Not For Clinical Use
CATAPS4670057
CAS4670-05-7
Structure
MDL NumberMFCD03427500
Synonyms1,8-Bis[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5H-benzocyclohepten-5-one, (-)-Theaflavin, Theaflavin (7CI),5H-Benzocyclohepten-5-one, 1,8-bis[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-, 5H-Benzocyclohepten-5-one, 3,4,6-trihydroxy-1,8-bis(3α,5,7-trihydroxy-2α-chromanyl)- (8CI), Theaflavine (6CI), Xiayie, 5H-Benzocyclohepten-5-one, 1,8-bis(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-, [2R-[2α(2R*,3R*),3α]]-, Theaflavin 1
IUPAC Name3,4,6-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one
Molecular Weight564.49
Molecular FormulaC29H24O12
Canonical SMILESO[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1C3=Cc4c(cc(O)c(O)c4C(=O)C(=C3)O)[C@H]5Oc6cc(O)cc(O)c6C[C@H]5O
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-/m1/s1
InChI KeyIPMYMEWFZKHGAX-ZKSIBHASSA-N
Accurate Mass564.1268
FormatNeat
SubcategoryPhenolics
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