input word = C00009222

Metabolite InformationStructural formula
Name 3-O-Galloylepicatechin-(4beta->6)-3-O-galloylepicatechin-(4beta->8)-epicatechin-3-O-gallate
Formula C66H50O30
Mw 1322.23869026
CAS RN 106533-64-6
C_ID C00009222 ,
InChIKey MHDUITHKUVVZLK-RRCWHFCGNA-N
InChICode InChI=1S/C66H50O30/c67-27-16-36(75)48-45(17-27)91-59(22-2-5-30(69)34(73)8-22)62(95-65(89)25-12-41(80)55(85)42(81)13-25)52(48)49-38(77)20-46-51(57(49)87)53(63(60(92-46)23-3-6-31(70)35(74)9-23)96-66(90)26-14-43(82)56(86)44(83)15-26)50-37(76)19-32(71)28-18-47(93-64(88)24-10-39(78)54(84)40(79)11-24)58(94-61(28)50)21-1-4-29(68)33(72)7-21/h1-17,19-20,47,52-53,58-60,62-63,67-87H,18H2/t47-,52-,53+,58-,59-,60-,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(cc(c2c1O[C@@H]([C@@H](C2)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)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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