| Name |
Theasaponin E13 |
| Formula |
C54H82O23 |
| Mw |
1098.52468893 |
| CAS RN |
906325-14-2 |
| C_ID |
C00058261
|
| InChIKey |
QQDDDPUWYNIMIX-VGKSPZEFSA-N |
| InChICode |
InChI=1S/C54H82O23/c1-10-23(2)45(69)77-43-42(66)54(22-71-24(3)57)26(17-49(43,4)5)25-11-12-30-50(6)15-14-32(51(7,21-56)29(50)13-16-52(30,8)53(25,9)18-31(54)59)73-48-41(76-47-37(64)35(62)34(61)28(19-55)72-47)39(38(65)40(75-48)44(67)68)74-46-36(63)33(60)27(58)20-70-46/h10-11,21,26-43,46-48,55,58-66H,12-20,22H2,1-9H3,(H,67,68)/b23-10-/t26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37+,38-,39-,40-,41+,42-,43-,46-,47-,48?,50-,51-,52+,53+,54-/m0/s1 |
| SMILES |
C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C |
| Start Substs in Alk. Biosynthesis (Prediction) |
|
| Organism |
| Kingdom |
Family |
Species |
Reference |
| Plantae | Theaceae | Camellia sinensis  | Ref. |
|
|
zoom in
| Organism | Camellia sinensis |
|---|
| Reference | Yoshioka, I. et al., Tet. Lett., 1966, 5979-5984 (Theasapogenol A) |
|---|
|
