input word = C00055363

Metabolite InformationStructural formula
Name Ceparoside D
Formula C51H82O22
Mw 1046.52977431
CAS RN 1193476-54-8
C_ID C00055363
InChIKey IQNADYCHEXSSOU-UBMCCKHCSA-N
InChICode InChI=1S/C51H82O22/c1-20(19-66-47-42(63)40(61)37(58)31(16-52)70-47)5-8-28-21(2)34-29(68-28)14-26-24-7-6-22-13-23(9-11-50(22,3)25(24)10-12-51(26,34)4)67-49-46(69-30-15-27(55)35(56)39(60)36(30)57)44(65)45(33(18-54)72-49)73-48-43(64)41(62)38(59)32(17-53)71-48/h6,20,23-27,29-49,52-65H,5,7-19H2,1-4H3/t20-,23-,24+,25-,26-,27+,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 CC1=C(CC[C@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6C[C@@H](O)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAlliaceaeAllium cepa Ref.
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