input word = C00061471

Metabolite InformationStructural formula
Name Bersimoside I methyl ester
Formula C61H100O28
Mw 1280.64011261
CAS RN 332932-39-5
C_ID C00061471
InChIKey CBXGFQYSWIRARS-FFJARNGHSA-N
InChICode InChI=1S/C61H100O28/c1-24-34(66)38(70)44(76)51(80-24)87-48-41(73)37(69)29(22-64)83-54(48)89-49-43(75)42(74)46(50(78)79-9)86-55(49)84-32-13-14-58(5)30(59(32,6)23-65)12-15-61(8)31(58)11-10-25-26-18-56(2,3)19-33(57(26,4)16-17-60(25,61)7)85-53-47(40(72)36(68)28(21-63)82-53)88-52-45(77)39(71)35(67)27(20-62)81-52/h10,24,26-49,51-55,62-77H,11-23H2,1-9H3/t24-,26-,27+,28+,29+,30+,31+,32-,33+,34-,35+,36+,37-,38+,39-,40-,41-,42-,43-,44+,45+,46-,47+,48+,49+,51-,52-,53-,54-,55+,57+,58-,59+,60+,61+/m0/s1
SMILES COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C5(C)CCC34C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaePisum sativum Ref.
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