Theaflavin

CAS	4670-05-7
Structure
Synonyms	1,8-bis(3-alpha,5,7-Trihydroxy-2-alpha-chromanyl)-5h-benzocyclohepten-5-one
IUPAC Name	3,4,6-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one
Molecular Weight	564.49
Molecular Formula	C29H24O12
Canonical SMILES	C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)O)O)O)C(=O)C(=C3)O)O
InChI	InChI=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 Key	IPMYMEWFZKHGAX-ZKSIBHASSA-N
Melting Point	237-240 °C
Purity	98%
Appearance	Solid