| Name |
Isotheasaponin B1
(+)-Isotheasaponin B1 |
| Formula |
C63H92O26 |
| Mw |
1264.58768311 |
| CAS RN |
906451-37-4 |
| C_ID |
C00034554
, 
|
| InChIKey |
KOQFKNITQTWNHB-XKKSMXOSNA-N |
| InChICode |
InChI=1S/C63H92O26/c1-28(65)82-27-63-31(22-58(2,3)52(51(63)77)85-39(69)17-14-29-12-10-9-11-13-29)30-15-16-36-60(6)20-19-38(59(4,5)35(60)18-21-61(36,7)62(30,8)23-37(63)68)84-57-50(89-55-45(75)43(73)42(72)34(24-64)83-55)47(46(76)48(87-57)53(78)79)86-56-49(41(71)33(67)26-81-56)88-54-44(74)40(70)32(66)25-80-54/h9-15,17,31-38,40-52,54-57,64,66-68,70-77H,16,18-27H2,1-8H3,(H,78,79)/b17-14+/t31-,32+,33-,34+,35-,36+,37+,38-,40-,41-,42-,43-,44+,45+,46-,47-,48-,49+,50+,51-,52-,54-,55-,56-,57+,60-,61+,62+,63-/m0/s1 |
| SMILES |
CC(=O)OC[C@@]12[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[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]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)[C@@H]5CC[C@]43C)[C@@H]1CC(C)(C)[C@@H](OC(=O)/C=C/c1ccccc1)[C@@H]2O |
| Start Substs in Alk. Biosynthesis (Prediction) |
|
| Organism |
| Kingdom |
Family |
Species |
Reference |
| Plantae | Theaceae | Camellia sinensis var.sinensis  | Ref. |
|
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