input word = C00009228

Metabolite InformationStructural formula
Name Epicatechin-(4beta->8)-3-O-galloylepicatechin-(4beta->8)-epicatechin-3-O-gallate
Formula C59H46O26
Mw 1170.22773165
CAS RN 106533-61-3
C_ID C00009228 ,
InChIKey CSQVLCNLSUIXDX-JPZWCAATNA-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)51(78)47(43)44-35(70)18-36(71)46-48(57(85-59(80)23-12-39(74)50(77)40(75)13-23)54(84-56(44)46)21-3-6-28(63)32(67)9-21)45-34(69)17-29(64)25-16-42(82-58(79)22-10-37(72)49(76)38(73)11-22)52(83-55(25)45)19-1-4-26(61)30(65)7-19/h1-15,17-18,42,47-48,51-54,57,60-78H,16H2/t42-,47-,48-,51-,52-,53-,54-,57-/m1/s1
SMILES O=C(O[C@@H]1[C@@H](c2c(O)cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C3)c2c(O)cc(O)c([C@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)c(O)c4)[C@@H]3O)c2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePolygonaceaeRheum sp. Ref.
PlantaeVitaceaeVitis vinifera Ref.
zoom in