input word = C00005995

Metabolite InformationStructural formula
Name Quercetin 3-p-coumarylsophoroside-7-glucoside
Formula C42H46O24
Mw 934.2379024
CAS RN 162556-36-7
C_ID C00005995 ,
InChIKey DBYRCYCHEZRNKW-WXUXMHTDNA-N
InChICode InChI=1S/C42H46O24/c43-12-23-28(51)32(55)35(58)40(61-23)59-18-10-21(49)27-22(11-18)60-36(16-4-7-19(47)20(48)9-16)37(31(27)54)65-42-39(34(57)30(53)25(14-45)63-42)66-41-38(33(56)29(52)24(13-44)62-41)64-26(50)8-3-15-1-5-17(46)6-2-15/h1-11,23-25,28-30,32-35,38-49,51-53,55-58H,12-14H2/b8-3+/t23-,24+,25-,28+,29+,30+,32+,33-,34-,35-,38+,39-,40+,41-,42-/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[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OC(=O)/C=C/c1ccc(cc1)O)c1ccc(c(c1)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
PlantaeCruciferaeBrassica rapa Ref.
PlantaeRanunculaceaeRanunculus biternatus Ref.
PlantaeRanunculaceaeRanunculus moseleyi Ref.
PlantaeRanunculaceaeRanunculus pseudotrullifolius Ref.
zoom in