| Name |
Simonin I |
| Formula |
C69H112O21 |
| Mw |
1276.76961064 |
| CAS RN |
151310-50-8 |
| C_ID |
C00057907
|
| InChIKey |
NHOPECZLVANNBO-HBSCQBRPSA-N |
| InChICode |
InChI=1S/C69H112O21/c1-8-11-14-16-17-18-21-25-33-39-50(70)84-59-45(5)80-67(63(56(59)76)87-53(73)43-42-48-35-29-27-30-36-48)88-60-46(6)81-68(64(57(60)77)85-51(71)40-32-23-15-12-9-2)89-61-47(7)82-69-65(58(61)78)86-52(72)41-34-26-22-19-20-24-31-38-49(37-28-13-10-3)83-66-62(90-69)55(75)54(74)44(4)79-66/h27,29-30,35-36,42-47,49,54-69,74-78H,8-26,28,31-34,37-41H2,1-7H3/b43-42+ |
| SMILES |
CCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)OC(C)C(O)C5O)C(OC(=O)CCCCCCC)C2O)C(OC(=O)/C=C/c2ccccc2)C1O |
| Start Substs in Alk. Biosynthesis (Prediction) |
|
| Organism |
| Kingdom |
Family |
Species |
Reference |
| Plantae | Convolvulaceae | Ipomoea batatas  | Ref. |
|
|
zoom in
| Organism | Ipomoea batatas |
|---|
| Reference | Ono, M. et al., Chem. Pharm. Bull., 1992, 40, 1400-1403 (Operculin VI) |
|---|
|
