input word = C00005994

Metabolite InformationStructural formula
Name Quercetin 3-(2'''-ferulylsambubioside)-7-glucoside
Formula C42H46O24
Mw 934.2379024
CAS RN 162556-35-6
C_ID C00005994 ,
InChIKey JAZBWZUFPUBNJK-BSZAAXEUNA-N
InChICode InChI=1S/C42H46O24/c1-58-23-8-15(2-5-19(23)46)3-7-27(50)64-38-29(51)22(49)14-59-41(38)66-39-34(56)31(53)26(13-44)63-42(39)65-37-32(54)28-21(48)10-17(60-40-35(57)33(55)30(52)25(12-43)62-40)11-24(28)61-36(37)16-4-6-18(45)20(47)9-16/h2-11,22,25-26,29-31,33-35,38-49,51-53,55-57H,12-14H2,1H3/b7-3+/t22-,25+,26-,29-,30-,31-,33+,34+,35+,38-,39-,40-,41-,42+/m1/s1
SMILES c1(cc(c2c(c1)oc(c(c2=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@@H]([C@@H]([C@@H](CO1)O)O)OC(=O)/C=C/c1cc(c(cc1)O)OC)c1ccc(c(c1)O)O)O)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)CO
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRanunculaceaeRanunculus spp. Ref.
zoom in