input word = C00045122

Metabolite InformationStructural formula
Name Triquetroside A2
(-)-Triquetroside A2
Formula C51H84O23
Mw 1064.54033899
CAS RN 628727-95-7
C_ID C00045122 ,
InChIKey FQEXPODOMIADGS-GARKWSPXNA-N
InChICode InChI=1S/C51H84O23/c1-19(18-66-47-43(39(61)35(57)29(16-52)70-47)72-45-41(63)37(59)33(55)21(3)67-45)9-12-51(65)20(2)32-28(74-51)15-27-25-8-7-23-13-24(14-31(54)50(23,6)26(25)10-11-49(27,32)5)69-48-44(40(62)36(58)30(17-53)71-48)73-46-42(64)38(60)34(56)22(4)68-46/h7,19-22,24-48,52-65H,8-18H2,1-6H3/t19-,20+,21+,22+,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+/m1/s1
SMILES [C@@H]1([C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@H]1C[C@H]([C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@@H]([C@@](O3)(CC[C@H](CO[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O[C@@H]2O[C@H]([C@@H]([C@H]([C@H]2O)O)O)C)O)O)CO)C)O)C)C)C1)C)O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAlliaceaeAllium triquetrum Ref.
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