input word = C00013898

Metabolite InformationStructural formula
Name Quercetin 3-glucoside-3'-sulfate
3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-[4-hydroxy-3-(sulfooxy)phenyl]-4H-1-benzopyran-4-one
Formula C21H20O15S
Mw 544.0522907
CAS RN 754176-91-5
C_ID C00013898 ,
InChIKey YXZPJASIVFGNHX-AMTOQFPDNA-N
InChICode InChI=1S/C21H20O15S/c22-6-13-15(26)17(28)18(29)21(34-13)35-20-16(27)14-10(25)4-8(23)5-12(14)33-19(20)7-1-2-9(24)11(3-7)36-37(30,31)32/h1-5,13,15,17-18,21-26,28-29H,6H2,(H,30,31,32)/t13-,15-,17+,18-,21+/m1/s1
SMILES c1c(ccc(c1OS(=O)(=O)O)O)c1oc2c(c(=O)c1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)c(cc(c2)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeCentaurea bracteata Ref.
zoom in