input word = C00054564

Metabolite InformationStructural formula
Name 1-Caffeoyl-2'-sinapoylgentiobiose
Formula C32H38O18
Mw 710.20581441
CAS RN 1010691-94-7
C_ID C00054564
InChIKey KZKSCHLLSHHUPM-JOXNWFKGSA-N
InChICode InChI=1S/C32H38O18/c1-44-18-10-15(11-19(45-2)24(18)37)5-7-22(35)46-12-20-25(38)27(40)29(42)31(48-20)47-13-21-26(39)28(41)30(43)32(49-21)50-23(36)8-4-14-3-6-16(33)17(34)9-14/h3-11,20-21,25-34,37-43H,12-13H2,1-2H3/b7-5+,8-4+/t20-,21-,25-,26-,27+,28+,29-,30-,31-,32+/m1/s1
SMILES COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC(=O)/C=C/c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeBrassicaceaeWasabia japonica Ref.
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