input word = C00040064

Metabolite InformationStructural formula
Name Premnaodoroside A
(-)-Premnaodoroside A
Formula C42H66O20
Mw 890.41474455
CAS RN 147793-93-9
C_ID C00040064 ,
InChIKey FLSSLHNUZDULJM-RSEYPLLINA-N
InChICode InChI=1S/C42H66O20/c1-19(15-55-35(51)23-17-57-37(27-21(23)9-11-41(27,3)53)61-39-33(49)31(47)29(45)25(13-43)59-39)7-5-6-8-20(2)16-56-36(52)24-18-58-38(28-22(24)10-12-42(28,4)54)62-40-34(50)32(48)30(46)26(14-44)60-40/h17-22,25-34,37-40,43-50,53-54H,5-16H2,1-4H3/t19-,20-,21-,22-,25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,37+,38+,39+,40+,41+,42+/m1/s1
SMILES C1=C([C@@H]2[C@H]([C@@H](O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@](CC2)(C)O)C(=O)OC[C@H](C)CCCC[C@H](COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC[C@]2(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeLabiataePremna subscandens Ref.
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