input word = C00013623

Metabolite InformationStructural formula
Name Apigenin 7-glucuronide-4'-(2'''-E-p-coumaroylglucuronosyl)-(1->2)-glucuronide
4-[7-(beta-D-Glucopyranuronosyloxy)-5-hydroxy-4-oxo-4H-1-benzopyran-2-yl]phenyl 2-O-[2-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-beta-D-glucopyranuronosyl]-beta-D-glucopyranosiduronic acid
Formula C42H40O25
Mw 944.18586683
CAS RN 365971-57-9
C_ID C00013623 ,
InChIKey KZBJNNPIVYBZOA-ROKKUCFWNA-N
InChICode InChI=1S/C42H40O25/c43-16-6-1-14(2-7-16)3-10-23(46)63-35-29(51)27(49)34(39(58)59)66-42(35)67-36-30(52)28(50)33(38(56)57)65-41(36)60-17-8-4-15(5-9-17)21-13-20(45)24-19(44)11-18(12-22(24)62-21)61-40-31(53)25(47)26(48)32(64-40)37(54)55/h1-13,25-36,40-44,47-53H,(H,54,55)(H,56,57)(H,58,59)/b10-3+/t25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35+,36-,40+,41+,42-/m0/s1
SMILES c1(cc(c2c(c1)oc(cc2=O)c1ccc(cc1)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)OC(=O)/C=C/c1ccc(cc1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeMedicago sativa Ref.
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