input word = C00009220

Metabolite InformationStructural formula
Name [3-O-Galloylepicatechin-(4beta->6)]2-epicatechin-3-O-gallate
Formula C66H50O30
Mw 1322.23869026
CAS RN 106548-98-5
C_ID C00009220 ,
InChIKey YOIQYAIOARUHHY-BADYHWGQNA-N
InChICode InChI=1S/C66H50O30/c67-27-16-35(74)48-45(17-27)92-60(22-2-5-30(69)33(72)8-22)62(95-65(89)25-12-40(79)56(85)41(80)13-25)52(48)50-37(76)20-46-51(58(50)87)53(63(61(93-46)23-3-6-31(70)34(73)9-23)96-66(90)26-14-42(81)57(86)43(82)15-26)49-36(75)19-44-28(54(49)83)18-47(59(91-44)21-1-4-29(68)32(71)7-21)94-64(88)24-10-38(77)55(84)39(78)11-24/h1-17,19-20,47,52-53,59-63,67-87H,18H2/t47-,52-,53+,59-,60-,61-,62-,63-/m1/s1
SMILES c1c(cc(c2c1O[C@@H]([C@@H]([C@H]2c1c(c2c(cc1O)O[C@@H]([C@@H]([C@H]2c1c(c2c(cc1O)O[C@@H]([C@@H](C2)OC(=O)c1cc(c(c(c1)O)O)O)c1ccc(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)c1ccc(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)c1ccc(c(c1)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePolygonaceaeRheum sp. Ref.
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