input word = C00056692

Metabolite InformationStructural formula
Name Fistulosaponin A
Formula C51H80O22
Mw 1044.51412424
CAS RN 1233486-75-3
C_ID C00056692
InChIKey MFYDEFVOMLKLGX-HSDHRCPLSA-N
InChICode InChI=1S/C51H80O22/c1-19(18-65-46-40(61)39(60)36(57)31(16-52)70-46)7-10-28-20(2)33-30(68-28)14-26-24-9-8-23-13-29(27(54)15-51(23,6)25(24)11-12-50(26,33)5)69-49-45(73-48-42(63)38(59)35(56)22(4)67-48)43(64)44(32(17-53)71-49)72-47-41(62)37(58)34(55)21(3)66-47/h8,19,21-22,24-26,29-49,52-53,55-64H,7,9-18H2,1-6H3/t19-,21+,22+,24-,25+,26+,29-,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+/m1/s1
SMILES CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(=O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAlliaceaeAllium fistulosum Ref.
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