input word = C00057732

Metabolite InformationStructural formula
Name Triticuside A
Formula C37H38O18
Mw 770.20581441
CAS RN 1004323-45-8
C_ID C00057732
InChIKey JMOYVOUOVQTEHY-HOCIJLGASA-N
InChICode InChI=1S/C37H38O18/c1-50-20-9-14(10-21(51-2)28(20)44)3-8-23(42)55-37-27(43)18(41)13-52-36(37)26-31(47)25(35-33(49)32(48)29(45)22(12-38)54-35)30(46)24-17(40)11-19(53-34(24)26)15-4-6-16(39)7-5-15/h3-11,18,22,27,29,32-33,35-39,41,43-49H,12-13H2,1-2H3/b8-3+/t18-,22+,27-,29-,32-,33+,35-,36-,37-/m0/s1
SMILES COc1cc(/C=C/C(=O)O[C@H]2[C@@H](O)[C@@H](O)CO[C@H]2c2c(O)c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)cc(OC)c1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePoaceaeTriticum aestivum Ref.
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