input word = C00029803

Metabolite InformationStructural formula
Name Bellidioside A
Formula C58H92O26
Mw 1204.58768311
CAS RN 156957-18-5
C_ID C00029803 ,
InChIKey FPUHPXSPVPXVGB-UHFFFAOYNA-N
InChICode InChI=1S/C58H92O26/c1-24-35(64)39(68)42(71)48(77-24)82-46-45(81-49-43(72)40(69)36(65)30(20-59)78-49)38(67)32(22-75-25(2)61)80-51(46)84-52(74)58-16-14-53(4,5)18-28(58)27-10-11-34-54(6)19-29(63)47(83-50-44(73)41(70)37(66)31(21-60)79-50)55(7,23-76-26(3)62)33(54)12-13-57(34,9)56(27,8)15-17-58/h10,24,28-51,59-60,63-73H,11-23H2,1-9H3/t24-,28+,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39-,40+,41+,42-,43-,44+,45-,46+,47+,48-,49-,50-,51-,54+,55-,56-,57-,58+/m1/s1
SMILES CC(=O)OCC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(COC(C)=O)C5CCC4(C)C2(C)CC3)C(OC2OC(C)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeBellis perennis Ref.
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