input word = C00043003

Metabolite InformationStructural formula
Name Smilaside A
Formula C36H42O19
Mw 778.23202916
CAS RN 154287-51-1
C_ID C00043003 ,
InChIKey ZRDGSDOGCXGCQI-MKICQXMINA-N
InChICode InChI=1S/C36H42O19/c1-18(38)49-16-27-33(51-19(2)39)31(45)32(46)35(52-27)55-36(17-37)34(53-29(43)12-8-21-6-10-23(41)25(14-21)48-4)30(44)26(54-36)15-50-28(42)11-7-20-5-9-22(40)24(13-20)47-3/h5-14,26-27,30-35,37,40-41,44-46H,15-17H2,1-4H3/b11-7+,12-8+/t26-,27+,30+,31+,32-,33-,34-,35+,36+/m1/s1
SMILES [C@H]1([C@@H]([C@H]([C@@](O1)(O[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)COC(=O)C)OC(=O)C)O)O)CO)OC(=O)/C=C/c1ccc(c(c1)OC)O)O)COC(=O)/C=C/c1ccc(c(c1)OC)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSmilacaceaeSmilax china Ref.
zoom in