input word = C00038380

Metabolite InformationStructural formula
Name Ageratoside A4
(-)-Ageratoside A4
Formula C54H84O25
Mw 1132.53016824
CAS RN 233761-45-0
C_ID C00038380 ,
InChIKey NUZCZCTWEUYOSC-OBEKYBBJNA-N
InChICode InChI=1S/C54H84O25/c1-21-39(74-22(2)56)40(76-43-36(65)32(61)26(58)19-71-43)38(67)45(73-21)77-41-33(62)27(59)20-72-46(41)79-48(70)54-14-13-49(3,4)15-24(54)23-9-10-29-50(5)16-25(57)42(78-44-37(66)35(64)34(63)28(18-55)75-44)53(8,47(68)69)30(50)11-12-51(29,6)52(23,7)17-31(54)60/h9,21,24-46,55,57-67H,10-20H2,1-8H3,(H,68,69)/t21-,24-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34+,35-,36+,37+,38+,39-,40-,41-,42-,43-,44-,45-,46+,50+,51+,52+,53-,54+/m0/s1
SMILES [C@H]1([C@@H]([C@@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@]([C@@H](C2)O)(CCC(C1)(C)C)C(=O)O[C@H]1OC[C@@H]([C@@H]([C@@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)OC(=O)C)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O)C)C)C)(C)C(=O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeAster ageratoides Turez var. ovatus Nakai Ref.
zoom in



OrganismAster ageratoides Turez var. ovatus Nakai
ReferenceSakai,Phytochem.,51,(1999),309