input word = C00056693

Metabolite InformationStructural formula
Name Fistulosaponin B
Formula C51H82O23
Mw 1062.52468893
CAS RN 1233486-76-4
C_ID C00056693
InChIKey WHGHRHMITMISMP-QVPCHZQASA-N
InChICode InChI=1S/C51H82O23/c1-19(18-66-45-39(61)38(60)35(57)30(16-52)70-45)9-12-51(65)20(2)32-29(74-51)14-26-24-8-7-23-13-28(27(54)15-50(23,6)25(24)10-11-49(26,32)5)69-48-44(73-47-41(63)37(59)34(56)22(4)68-47)42(64)43(31(17-53)71-48)72-46-40(62)36(58)33(55)21(3)67-46/h7,19-22,24-26,28-48,52-53,55-65H,8-18H2,1-6H3/t19-,20?,21+,22+,24-,25+,26+,28-,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 O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@H](O[C@@H]4CC5=CC[C@]([C@@](C[C@@]6([H])[C@]7([H])C(C)[C@](CC[C@@H](C)CO[C@H]8[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)(O)O6)([H])[C@]7(C)CC9)([H])[C@@]9([H])[C@@]5(C)CC4=O)O[C@@H]2CO)O[C@@H](C)[C@H](O)[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAlliaceaeAllium fistulosum Ref.
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