input word = C00005901

Metabolite InformationStructural formula
Name Kaempferol 3-(2''''-sinapylglucosyl)(1->4)(6'''-sinapylglucosyl)(1->2)-galactoside
Formula C55H60O29
Mw 1184.32202596
CAS RN 168781-61-1
C_ID C00005901 ,
InChIKey ZPWIQRPHNUHHCS-DDLGTCCDNA-N
InChICode InChI=1S/C55H60O29/c1-72-29-13-22(14-30(73-2)39(29)63)5-11-36(61)76-21-35-49(82-54-51(44(68)41(65)33(19-56)78-54)81-37(62)12-6-23-15-31(74-3)40(64)32(16-23)75-4)46(70)47(71)53(80-35)84-52-45(69)42(66)34(20-57)79-55(52)83-50-43(67)38-27(60)17-26(59)18-28(38)77-48(50)24-7-9-25(58)10-8-24/h5-18,33-35,41-42,44-47,49,51-60,63-66,68-71H,19-21H2,1-4H3/b11-5+,12-6+/t33-,34+,35-,41-,42+,44+,45+,46+,47-,49-,51-,52-,53+,54+,55+/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)COC(=O)/C=C/c1cc(c(c(c1)OC)O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OC(=O)/C=C/c1cc(c(c(c1)OC)O)OC)O)O)c1ccc(cc1)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeApocynaceaeThevetia peruviana Ref.
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