input word = C00009221

Metabolite InformationStructural formula
Name 3-O-Galloylepicatechin-(4beta->6)-3-O-galloylepicatechin-(4beta->8)-catechin
Formula C59H46O26
Mw 1170.22773165
CAS RN 106548-99-6
C_ID C00009221 ,
InChIKey OZYIPNROAOYGSW-MTSWMDJINA-N
InChICode InChI=1S/C59H46O26/c60-24-14-33(68)43-41(15-24)81-53(20-2-5-27(62)31(66)8-20)56(84-58(79)22-10-36(71)49(76)37(72)11-22)47(43)44-35(70)18-42-46(51(44)78)48(45-34(69)17-29(64)25-16-40(75)52(83-55(25)45)19-1-4-26(61)30(65)7-19)57(54(82-42)21-3-6-28(63)32(67)9-21)85-59(80)23-12-38(73)50(77)39(74)13-23/h1-15,17-18,40,47-48,52-54,56-57,60-78H,16H2/t40-,47+,48-,52-,53+,54+,56+,57+/m0/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)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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