input word = C00005996

Metabolite InformationStructural formula
Name Quercetin 3-(2'''-(E)-caffeylsophoroside]-7-glucoside
Quercetin 3-[2'''-(E)-caffeylsophoroside]-7-glucoside
Formula C42H46O25
Mw 950.23281702
CAS RN 151649-67-1
C_ID C00005996 ,
InChIKey QBXRXORKIXERDE-HKFQEAKLNA-N
InChICode InChI=1S/C42H46O25/c43-11-23-28(52)32(56)35(59)40(62-23)60-16-9-21(50)27-22(10-16)61-36(15-3-5-18(47)20(49)8-15)37(31(27)55)66-42-39(34(58)30(54)25(13-45)64-42)67-41-38(33(57)29(53)24(12-44)63-41)65-26(51)6-2-14-1-4-17(46)19(48)7-14/h1-10,23-25,28-30,32-35,38-50,52-54,56-59H,11-13H2/b6-2+/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/c1cc(c(cc1)O)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 oleracea Ref.
PlantaeCruciferaeBrassica rapa Ref.
PlantaeRanunculaceaeRanunculus biternatus Ref.
PlantaeRanunculaceaeRanunculus moseleyi Ref.
PlantaeRanunculaceaeRanunculus pseudotrullifolius Ref.
zoom in