Analyte Name

Theaflavine-3,3'-digallate

CAS Number

30462-35-2

Molecular Formula

C43 H32 O20

Molecular Weight

868.70

Accurate Mass

868.1487

SMILES

OC1=CC(=Cc2c(cc(O)c(O)c2C1=O)[C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c5cc(O)c(O)c(O)c5)[C@H]6Oc7cc(O)cc(O)c7C[C@H]6OC(=O)c8cc(O)c(O)c(O)c8

InChI

InChI=1S/C43H32O20/c44-17-7-23(46)21-12-33(62-42(58)15-3-25(48)36(54)26(49)4-15)40(60-31(21)9-17)14-1-19-20(11-30(53)39(57)35(19)38(56)29(52)2-14)41-34(13-22-24(47)8-18(45)10-32(22)61-41)63-43(59)16-5-27(50)37(55)28(51)6-16/h1-11,33-34,40-41,44-51,53-55,57H,12-13H2,(H,52,56)/t33-,34-,40-,41-/m1/s1

IUPAC

[(2R,3R)-2-[1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat