| Name |
Rotundioside B |
| Formula |
C54H87O26S |
| Mw |
1183.52062869 |
| CAS RN |
99633-18-8 |
| C_ID |
C00003547
, 
|
| InChIKey |
ZUXZMGHPLSOYHC-DPSKRJAINA-M |
| InChICode |
InChI=1S/C54H88O26S/c1-49(2)14-16-54(17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(80-81(69,70)71)50(3,4)29(51)10-13-53(30,52)7)48(68)79-46-42(67)38(63)35(60)28(77-46)22-73-47-43(39(64)33(58)26(20-56)75-47)78-45-41(66)37(62)34(59)27(76-45)21-72-44-40(65)36(61)32(57)25(19-55)74-44/h8,24-47,55-67H,9-22H2,1-7H3,(H,69,70,71)/p-1/t24-,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43-,44+,45-,46-,47+,51-,52+,53+,54-/m0/s1 |
| SMILES |
CC1(C)CC[C@]2(C(=O)O[C@@H]3OC(CO[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)[C@@H](O)[C@H](O)C4O)[C@@H](O)C(O)C3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OS(=O)(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 |
| Start Substs in Alk. Biosynthesis (Prediction) |
|
| Organism |
| Kingdom |
Family |
Species |
Reference |
| Plantae | Apiaceae | Bupleurum rotundifolium  | Ref. |
|
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