input word = C00005915

Metabolite InformationStructural formula
Name Kaempferol 3-sophoroside-7-(2''-ferulylglucoside)
Formula C43H48O24
Mw 948.25355247
CAS RN 87891-34-7
C_ID C00005915 ,
InChIKey BERMBHHIFVPPBN-HKQXLYJLNA-N
InChICode InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)48)3-9-27(50)65-39-34(56)30(52)25(14-45)63-42(39)60-19-11-21(49)28-23(12-19)61-37(17-4-6-18(47)7-5-17)38(32(28)54)66-43-40(35(57)31(53)26(15-46)64-43)67-41-36(58)33(55)29(51)24(13-44)62-41/h2-12,24-26,29-31,33-36,39-49,51-53,55-58H,13-15H2,1H3/b9-3+/t24-,25+,26-,29-,30+,31-,33-,34+,35-,36-,39-,40+,41+,42-,43+/m1/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)O)c1ccc(cc1)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)CO)O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAlliaceaeAllium tuberosum Ref.
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