| Name |
Ageratoside A3
(-)-Ageratoside A3 |
| Formula |
C59H92O29 |
| Mw |
1264.57242698 |
| CAS RN |
233761-44-9 |
| C_ID |
C00038379
, 
|
| InChIKey |
VJVHXRMWEXNYIL-IXTPWYBPNA-N |
| InChICode |
InChI=1S/C59H92O29/c1-22-42(82-23(2)61)44(85-48-39(72)35(68)28(64)20-79-48)41(74)50(81-22)86-45-36(69)29(65)21-80-51(45)88-53(77)59-14-13-54(3,4)15-25(59)24-9-10-31-55(5)16-26(62)46(58(8,52(75)76)32(55)11-12-56(31,6)57(24,7)17-33(59)66)87-49-40(73)37(70)43(30(18-60)83-49)84-47-38(71)34(67)27(63)19-78-47/h9,22,25-51,60,62-74H,10-21H2,1-8H3,(H,75,76)/t22-,25-,26-,27+,28-,29+,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41+,42-,43+,44-,45+,46-,47-,48-,49-,50-,51-,55+,56+,57+,58-,59+/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[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)CO)O |
| Start Substs in Alk. Biosynthesis (Prediction) |
|
| Organism |
| Kingdom |
Family |
Species |
Reference |
| Plantae | Asteraceae | Aster ageratoides Turez var. ovatus Nakai  | Ref. |
|
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