| Name |
Theasaponin B1 |
| Formula |
C65H94O27 |
| Mw |
1306.5982478 |
| CAS RN |
160539-68-4 |
| C_ID |
C00032326
, 
|
| InChIKey |
DTIRRQKBWVMPSW-QLBGXKAWNA-N |
| InChICode |
InChI=1S/C65H94O27/c1-29(68)84-40-24-64(9)32(33-23-60(3,4)53(54(85-30(2)69)65(33,40)28-67)88-41(72)18-15-31-13-11-10-12-14-31)16-17-38-62(7)21-20-39(61(5,6)37(62)19-22-63(38,64)8)87-59-52(92-57-47(78)45(76)44(75)36(25-66)86-57)49(48(79)50(90-59)55(80)81)89-58-51(43(74)35(71)27-83-58)91-56-46(77)42(73)34(70)26-82-56/h10-16,18,33-40,42-54,56-59,66-67,70-71,73-79H,17,19-28H2,1-9H3,(H,80,81)/b18-15+/t33-,34+,35-,36+,37-,38+,39-,40+,42-,43-,44-,45-,46+,47+,48-,49-,50-,51+,52+,53-,54-,56-,57-,58-,59-,62-,63+,64+,65-/m0/s1 |
| SMILES |
CC(=O)O[C@@H]1C[C@]2(C)C(=CC[C@@H]3[C@@]4(C)CC[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)C6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@]32C)[C@@H]2CC(C)(C)[C@@H](OC(=O)/C=C/c3ccccc3)[C@H](OC(C)=O)[C@]12CO |
| Start Substs in Alk. Biosynthesis (Prediction) |
|
| Organism |
| Kingdom |
Family |
Species |
Reference |
| Plantae | Theaceae | Camellia sinensis (L.) O.KUNTZE  | Ref. |
| Plantae | Theaceae | Camellia sinensis var. sinensis | Ref. |
|
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