input word = C00009229

Metabolite InformationStructural formula
Name [3-O-Galloylepicatechin-(4beta->8)]2-epicatechin-3-O-gallate
Formula C66H50O30
Mw 1322.23869026
CAS RN 106533-62-4
C_ID C00009229 ,
InChIKey QKXUXZSVOPLDOD-PKZFWBELNA-N
InChICode InChI=1S/C66H50O30/c67-27-16-36(75)48-46(17-27)91-58(22-2-5-30(69)34(73)8-22)62(95-65(89)25-12-42(81)55(86)43(82)13-25)52(48)50-38(77)20-39(78)51-53(63(96-66(90)26-14-44(83)56(87)45(84)15-26)59(94-61(50)51)23-3-6-31(70)35(74)9-23)49-37(76)19-32(71)28-18-47(92-64(88)24-10-40(79)54(85)41(80)11-24)57(93-60(28)49)21-1-4-29(68)33(72)7-21/h1-17,19-20,47,52-53,57-59,62-63,67-87H,18H2/t47-,52+,53+,57-,58+,59+,62+,63+/m0/s1
SMILES c1c(c2c(cc1O)O[C@@H]([C@@H]([C@H]2c1c(cc(c2c1O[C@@H]([C@@H]([C@@H]2c1c2c(c(cc1O)O)C[C@@H]([C@@H](O2)c1cc(c(cc1)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)c1ccc(c(c1)O)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)c1ccc(c(c1)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePolygonaceaeRheum sp. Ref.
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