Feedback
2-oxocyclopiazonate
MNXM148631 is deprecated and here replaced by MNXM1368254
!!! Alternative mappings exist !!!
| Properties | Image |
|---|
| MNX_ID | MNXM1368254 |
 |
| reference | metacycM:CPD-17093 |
| formula | C20H19N2O4 |
| global charge | -1 |
| mol weight | 351.382 |
| InChIKey | KPZUTHBIYITCQF-VHSSQCAVSA-M |
| InChI | InChI=1S/C20H20N2O4/c1-8(23)12-17(24)16-14-10(20(2,3)22(16)19(12)26)7-9-5-4-6-11-13(9)15(14)18(25)21-11/h4-6,10,14-16,23H,7H2,1-3H3,(H,21,25)/p-1/b12-8-/t10-,14-,15?,16+/m1/s1 |
| SMILES | C/C([O-])=C1\C(=O)[C@@H]2[C@H]3C4C(=O)NC5=CC=CC(=C54)C[C@H]3C(C)(C)N2C1=O |
MNX internals
| InChI (mnx) | InChI=1/C20H20N2O4/c1-8(23)12-17(24)16-14-10(20(2,3)22(16)19(12)26)7-9-5-4-6-11-13(9)15(14)18(25)21-11/h4-6,10,14-16,23H,7H2,1-3H3,(H,21,25)/b12-8-/t10-,14-,15?,16+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1]/[C:8](=[C:12]1\[C:17](=[O:24])[C@@H:16]2[C@@H:14]3[C@@H:10]([CH2:7][C:9]4=[C:13]5[C:11](=[CH:6][CH:4]=[CH:5]4)[N:21]=[C:18]([OH:25])[CH:15]53)[C:20]([CH3:2])([CH3:3])[N:22]2[C:19]1=[O:26])[OH:23] |
|
| Parent-child relations graph |
| Occurences in reactions | #reac |
|---|
| in my sandbox |
0 |
| in MNXref (generic) | 1 |
| in models (compartimentalized) |
0 |
|