input word = C00054908

Metabolite InformationStructural formula
Name Cistocardin
Formula C51H84O24
Mw 1080.53525361
CAS RN 155545-00-9
C_ID C00054908
InChIKey OJXYLGQQFXELNY-BMRIBACCSA-N
InChICode InChI=1S/C51H84O24/c1-19-7-10-51(66-18-19)20(2)32-27(75-51)12-24-22-6-5-21-11-26(25(56)13-50(21,4)23(22)8-9-49(24,32)3)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(14-52)68-46/h19-48,52-65H,5-18H2,1-4H3/t19-,20-,21-,22+,23-,24-,25+,26+,27-,28+,29+,30+,31+,32-,33+,34+,35+,36-,37-,38+,39+,40+,41+,42-,43-,44+,45+,46-,47-,48-,49-,50-,51-/m0/s1
SMILES O[C@@H]([C@@H]1O[C@]2([H])O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@]([C@@H]1O[C@@]3([H])[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)([H])O[C@@H]4[C@H](O)[C@H]([C@](O[C@@H]4CO)([H])O[C@@H]5C[C@]([C@@]6(C[C@H]5O)C)([H])CC[C@]7([H])[C@]6([H])CC[C@]8([C@@]7([H])C[C@@]9([H])[C@]8([H])[C@@H]([C@]%10(O9)OC[C@H](CC%10)C)C)C)O)CO
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAlliaceaeAllium chinense Ref.
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