input word = C00054266

Metabolite InformationStructural formula
Name 22-Acetoxyglycyrrhizin
Formula C44H64O18
Mw 880.40926524
CAS RN 938042-17-2
C_ID C00054266
InChIKey OBFDSOYVKVRFGY-AZFCQWTHSA-N
InChICode InChI=1S/C44H64O18/c1-18(45)58-24-17-40(4,38(56)57)16-20-19-15-21(46)33-42(6)11-10-23(39(2,3)22(42)9-12-44(33,8)43(19,7)14-13-41(20,24)5)59-37-32(28(50)27(49)31(61-37)35(54)55)62-36-29(51)25(47)26(48)30(60-36)34(52)53/h15,20,22-33,36-37,47-51H,9-14,16-17H2,1-8H3,(H,52,53)(H,54,55)(H,56,57)/t20-,22-,23-,24+,25-,26-,27-,28-,29+,30-,31-,32+,33+,36-,37+,40+,41+,42-,43+,44+/m0/s1
SMILES O=C(O)[C@@]1(C)C[C@@H](OC(C)=O)[C@]([C@@]2([H])C1)(C)CC[C@@](C2=C3)(C)[C@]4(C)CC[C@@]5([H])C(C)(C)[C@@H](O[C@H]6[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O7)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O6)CC[C@]5(C)[C@@]4([H])C3=O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeGlycyrrhiza uralensis Ref.
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