input word = C00054178

Metabolite InformationStructural formula
Name Avenacin B1
Formula C55H83NO20
Mw 1077.5508441
CAS RN 90547-92-5
C_ID C00054178
InChIKey YYSBRPJSMBHDDU-UHFFFAOYSA-N
InChICode InChI=1S/C55H83NO20/c1-49(2)30-13-16-53(6)31(17-35-55(76-35)32-18-50(3,24-59)36(20-52(32,5)33(60)19-54(53,55)7)73-45(68)25-11-9-10-12-26(25)56-8)51(30,4)15-14-34(49)74-48-44(75-47-43(67)41(65)38(62)28(22-58)71-47)39(63)29(23-69-48)72-46-42(66)40(64)37(61)27(21-57)70-46/h9-12,24,27-44,46-48,56-58,60-67H,13-23H2,1-8H3
SMILES CC1(C)C(OC2C(OC3C(O)C(O)C(O)C(CO)O3)C(O)C(OC4OC(CO)C(O)C(O)C4O)CO2)CCC5(C)C6CC7C8(O7)C9CC(C)(C=O)C(OC(C%10=CC=CC=C%10NC)=O)CC9(C)C(O)CC8(C)C6(C)CCC51
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePoaceaeAvena sativa Ref.
zoom in