| Name |
Rotundioside A
(-)-Rotundioside A |
| Formula |
C54H88O27S |
| Mw |
1200.52336834 |
| CAS RN |
99633-17-7 |
| C_ID |
C00031209
, 
|
| InChIKey |
OXAWPYDAXHYZTK-UHFFFAOYNA-N |
| InChICode |
InChI=1S/C54H88O27S/c1-49(2)14-15-54(23(16-49)22-8-9-29-51(5)12-11-31(81-82(70,71)72)50(3,4)28(51)10-13-52(29,6)53(22,7)17-30(54)57)48(69)80-46-42(68)38(64)35(61)27(78-46)21-74-47-43(39(65)33(59)25(19-56)76-47)79-45-41(67)37(63)34(60)26(77-45)20-73-44-40(66)36(62)32(58)24(18-55)75-44/h8,23-47,55-68H,9-21H2,1-7H3,(H,70,71,72)/t23-,24-,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+/m1/s1 |
| SMILES |
C1[C@H](C([C@@H]2[C@@](C1)([C@H]1[C@](CC2)([C@]2(C(=CC1)[C@@H]1[C@]([C@H](C2)O)(CCC(C1)(C)C)C(=O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]1O[C@H]([C@H]([C@@H]([C@H]1O[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)CO[C@H]1[C@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)CO)O)O)O)C)C)C)(C)C)OS(=O)(=O)O |
| Start Substs in Alk. Biosynthesis (Prediction) |
|
| Organism |
| Kingdom |
Family |
Species |
Reference |
| Plantae | Apiaceae | Bupleurum rotundifolium  | Ref. |
|
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