input word = C00052828

Metabolite InformationStructural formula
Name Asparanin B2
Formula C44H72O16
Mw 856.48203625
CAS RN 1685285-82-8
C_ID C00052828
InChIKey FQEGQNRTQVJFCY-HSEBYGPSSA-N
InChICode InChI=1S/C44H72O16/c1-19-8-13-44(54-17-19)20(2)30-27(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)56-41-38(35(50)31(46)21(3)55-41)59-39-36(51)33(48)29(18-53-39)58-40-37(52)34(49)32(47)28(16-45)57-40/h19-41,45-52H,6-18H2,1-5H3/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+/m0/s1
SMILES C[C@@H]1O[C@@H](O[C@@H]2C[C@](CC[C@]3([H])[C@]4([H])CC[C@@]5(C)[C@@]3([H])C[C@@]6([H])[C@]5([H])[C@H](C)[C@]7(OC[C@@H](C)CC7)O6)([H])[C@]4(C)CC2)[C@H](O[C@@H]8OC[C@H](O[C@H]9[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O9)[C@H](O)[C@H]8O)[C@H](O)[C@@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsparagaceaeAsparagus cochinchinensis Ref.
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