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 |
C1([C@H]([C@@H]([C@]2([C@@H](C1)C1=CC[C@H]3[C@]([C@@]1(C[C@H]2OC(=O)C)C)(CC[C@@H]1[C@@]3(CC[C@@H](C1(C)C)O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)C(=O)O)C)C)CO)OC(=O)C)OC(=O)/C=C/c1ccccc1)(C)C |
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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