input word = C00013856

Metabolite InformationStructural formula
Name Quercetin 3,3',4'-triglucoside
2-[3,4-Bis(beta-D-glucopyranosyloxy)phenyl]-3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one
Formula C33H40O22
Mw 788.20112297
CAS RN 352639-75-9
C_ID C00013856 ,
InChIKey ORLCCXFOUIQWHP-JXOHSMTJNA-N
InChICode InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)50-12-2-1-9(3-13(12)51-32-27(47)24(44)20(40)16(7-35)53-32)29-30(22(42)18-11(38)4-10(37)5-14(18)49-29)55-33-28(48)25(45)21(41)17(8-36)54-33/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+/m1/s1
SMILES c1c(cc(c(c1)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)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
PlantaeCruciferaeEruca sativa Ref.
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