input word = C00006068

Metabolite InformationStructural formula
Name Quercetin 3-(3''-sulfatoglucoside)
Formula C21H20O15S
Mw 544.0522907
CAS RN 86203-13-6
C_ID C00006068 ,
InChIKey VTNCBBZWEIIJPO-SYNPZFAFNA-N
InChICode InChI=1S/C21H20O15S/c22-6-13-15(27)19(36-37(30,31)32)17(29)21(34-13)35-20-16(28)14-11(26)4-8(23)5-12(14)33-18(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17,19,21-27,29H,6H2,(H,30,31,32)/t13-,15+,17+,19-,21-/m0/s1
SMILES c1(cc(c2c(c1)oc(c(c2=O)O[C@H]1[C@@H]([C@@H](OS(=O)(=O)O)[C@@H]([C@@H](O1)CO)O)O)c1ccc(c(c1)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAspleniaceaeAsplenium septentrionale Ref.
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