input word = C00005486

Metabolite InformationStructural formula
Name Quercetin 3,7,4'-triglucoside
Formula C33H40O22
Mw 788.20112297
CAS RN 133563-23-2
C_ID C00005486 ,
InChIKey JWSWVKOHVSHWQA-WVCAOFAFNA-N
InChICode InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-10-4-12(38)18-14(5-10)50-29(30(22(18)42)55-33-28(48)25(45)21(41)17(8-36)54-33)9-1-2-13(11(37)3-9)51-32-27(47)24(44)20(40)16(7-35)53-32/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2/t15-,16+,17+,19+,20+,21+,23-,24+,25-,26+,27+,28+,31+,32+,33-/m0/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)c1cc(c(cc1)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)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
PlantaeAlliaceaeAllium cepa Ref.
PlantaeVitaceaeVitis sp. Ref.
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