input word = C00058450

Metabolite InformationStructural formula
Name 3-Deacetylsalannin
Deacetylsalannin
Formula C32H42O8
Mw 554.28796832
CAS RN 1110-56-1
C_ID C00058450
InChIKey MJNRBOGIPLCVIM-LJEOTECVSA-N
InChICode InChI=1S/C32H42O8/c1-8-16(2)29(35)40-23-13-22(33)30(4)15-38-26-27(30)31(23,5)21(12-24(34)36-7)32(6)25-17(3)19(18-9-10-37-14-18)11-20(25)39-28(26)32/h8-10,14,19-23,26-28,33H,11-13,15H2,1-7H3/b16-8+/t19-,20-,21-,22-,23+,26-,27+,28-,30-,31+,32-/m1/s1
SMILES C[C@@]1([C@H](O)C[C@@H]2OC(/C(C)=C/C)=O)[C@@]3([H])[C@@]2(C)[C@@H](CC(OC)=O)[C@@]4(C)[C@@](O[C@@]5([H])C4=C(C)[C@]([H])(C6=COC=C6)C5)([H])[C@]3([H])OC1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeMeliaceaeAzadirachta indica Ref.
PlantaeMeliaceaeMelia azedarach Ref.
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