| Name |
Esculeoside B |
| Formula |
C56H93NO28 |
| Mw |
1227.5884114 |
| CAS RN |
719294-52-7 |
| C_ID |
C00030217
, 
|
| InChIKey |
VEGRZKJXOJWSKN-RUOXMWOSNA-N |
| InChICode |
InChI=1S/C56H93NO28/c1-20-33-28(85-56(74)12-21(13-57-48(20)56)18-75-49-42(71)38(67)35(64)29(14-58)78-49)11-26-24-5-4-22-10-23(6-8-54(22,2)25(24)7-9-55(26,33)3)77-51-44(73)40(69)45(32(17-61)81-51)82-53-47(84-52-43(72)39(68)36(65)30(15-59)79-52)46(37(66)31(16-60)80-53)83-50-41(70)34(63)27(62)19-76-50/h20-53,57-74H,4-19H2,1-3H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42+,43+,44+,45+,46-,47+,48-,49+,50-,51+,52-,53-,54-,55-,56+/m0/s1 |
| SMILES |
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]2(O)C[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CN[C@@H]12 |
| Start Substs in Alk. Biosynthesis (Prediction) |
L-Arg Cholesterol |
| Organism |
| Kingdom |
Family |
Species |
Reference |
| Plantae | Solanaceae | Lycopersicon esculentum  | Ref. |
| Plantae | Solanaceae | Solanum lycopersicum Italian San Marzano | Ref. |
| Plantae | Solanaceae | Solanum lycopersicum var.cerasiforme (DUNAL) ALEF. | Ref. |
|
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| Organism | Lycopersicon esculentum |
|---|
| Reference | Fujiwara, Y. et al., Tetrahedron, 2004, 60, 4915-4920 (Esculeoside B) |
|---|
|
