input word = C00047611

Metabolite InformationStructural formula
Name Verbesinoside D
(+)-Verbesinoside D
Formula C58H84O21
Mw 1116.55050975
CAS RN 1162659-65-5
C_ID C00047611 ,
InChIKey ZKSYEGZSTCTSIS-PTAGAMPDNA-N
InChICode InChI=1S/C58H84O21/c1-53(2)22-30-29-11-12-37-55(5)16-15-38(78-51-48(44(65)42(63)34(24-59)75-51)79-50-46(67)43(64)35(26-74-50)76-49-45(66)41(62)31(60)25-73-49)54(3,4)36(55)14-17-56(37,6)58(29)21-28(58)20-57(30,52(68)69)23-39(53)77-40(61)13-10-27-18-32(70-7)47(72-9)33(19-27)71-8/h10-11,13,18-19,28,30-31,34-39,41-46,48-51,59-60,62-67H,12,14-17,20-26H2,1-9H3,(H,68,69)/b13-10+/t28-,30-,31+,34+,35+,36-,37+,38-,39-,41-,42+,43-,44-,45+,46+,48+,49-,50-,51-,55-,56+,57+,58+/m0/s1
SMILES COc1cc(/C=C/C(=O)O[C@H]2C[C@]3(C(=O)O)C[C@@H]4C[C@]45C(=CC[C@@H]4[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@]45C)[C@@H]3CC2(C)C)cc(OC)c1OC
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeVerbesina virginica Ref.
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