| Name |
Isotheasaponin B3 |
| Formula |
C66H96O26 |
| Mw |
1304.61898324 |
| CAS RN |
906451-39-6 |
| C_ID |
C00063337
|
| InChIKey |
FBUNSCNGNCDREX-KMKGVRHNSA-N |
| InChICode |
InChI=1S/C66H96O26/c1-10-30(2)56(82)92-53-54(87-41(72)19-16-31-14-12-11-13-15-31)66(29-68)33(24-61(53,3)4)32-17-18-38-63(7)22-21-40(62(5,6)37(63)20-23-64(38,8)65(32,9)25-39(66)71)86-60-52(91-58-47(78)45(76)44(75)36(26-67)85-58)49(48(79)50(89-60)55(80)81)88-59-51(43(74)35(70)28-84-59)90-57-46(77)42(73)34(69)27-83-57/h10-17,19,33-40,42-54,57-60,67-71,73-79H,18,20-29H2,1-9H3,(H,80,81)/b19-16+,30-10-/t33-,34+,35-,36+,37-,38+,39+,40-,42-,43-,44-,45-,46+,47+,48-,49-,50-,51+,52+,53-,54-,57-,58-,59-,60+,63-,64+,65+,66-/m0/s1 |
| SMILES |
CC=C(C)C(=O)OC1C(OC(=O)C=Cc2ccccc2)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C |
| Start Substs in Alk. Biosynthesis (Prediction) |
|
| Organism |
| Kingdom |
Family |
Species |
Reference |
| Plantae | Theaceae | Camellia sinensis  | Ref. |
|
|
zoom in
| Organism | Camellia sinensis |
|---|
| Reference | https://doi.org/10.1016/j.phytochem.2006.05.025 |
|---|
|
