input word = C00046777

Metabolite InformationStructural formula
Name Inermoside
(-)-Inermoside
Formula C49H78O19
Mw 970.51373031
CAS RN 315228-96-7
C_ID C00046777 ,
InChIKey MOOLZJWTQXQPQL-RQKKSIHCNA-N
InChICode InChI=1S/C49H78O19/c1-21(2)24-10-15-49(17-16-47(7)26(31(24)49)18-27(51)41-46(6,13-12-30(52)62-9)25(22(3)4)11-14-48(41,47)8)45(61)68-44-38(59)35(56)33(54)29(66-44)20-63-42-39(60)36(57)40(28(19-50)65-42)67-43-37(58)34(55)32(53)23(5)64-43/h23-29,31-44,50-51,53-60H,1,3,10-20H2,2,4-9H3/t23-,24-,25-,26+,27+,28+,29+,31-,32-,33+,34+,35-,36+,37+,38+,39+,40+,41+,42+,43-,44-,46-,47+,48+,49-/m0/s1
SMILES C(=C)([C@H]1[C@](CCC(=O)OC)([C@@H]2[C@@](CC1)([C@]1([C@H](C[C@H]2O)[C@H]2[C@@](CC1)(CC[C@H]2C(=C)C)C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O)C)C)C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAraliaceaeAcanthopanax senticosus forma inermis Ref.
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OrganismAcanthopanax senticosus forma inermis
ReferencePark,J.Nat.Prod.,63,(2000),1630