input word = C00057251

Metabolite InformationStructural formula
Name 2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-3-[[2-O-[2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]-beta-D-glucopyranosyl]oxy]-4H-1-benzopyran-4-one
Quercetin 3-(2-sinapoylsophoroside) 7-glucoside
Formula C44H50O26
Mw 994.25903177
CAS RN 216595-09-4
C_ID C00057251
InChIKey SGQPSZYQOGDJOC-CNEWHDBPSA-N
InChICode InChI=1S/C44H50O26/c1-61-22-7-15(8-23(62-2)29(22)52)3-6-27(51)68-40-35(58)31(54)25(13-46)66-43(40)70-41-36(59)32(55)26(14-47)67-44(41)69-39-33(56)28-20(50)10-17(63-42-37(60)34(57)30(53)24(12-45)65-42)11-21(28)64-38(39)16-4-5-18(48)19(49)9-16/h3-11,24-26,30-32,34-37,40-50,52-55,57-60H,12-14H2,1-2H3/b6-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,40-,41-,42-,43+,44+/m1/s1
SMILES O=C1C(O[C@H]2[C@H](O[C@H]3[C@H](OC(/C=C/C4=CC(OC)=C(O)C(OC)=C4)=O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(C5=CC(O)=C(O)C=C5)OC6=CC(O[C@H]7[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)=CC(O)=C61
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCruciferaeBrassica napus Ref.
PlantaeCruciferaeBrassica rapa Ref.
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