| 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 |
CC(=O)O[C@@H]1[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)O[C@H]1C |
| Start Substs in Alk. Biosynthesis (Prediction) |
|
| Organism |
| Kingdom |
Family |
Species |
Reference |
| Plantae | Asteraceae | Aster ageratoides Turez var. ovatus Nakai  | Ref. |
|
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