| Properties | Image |
|---|
| MNX_ID | MNXM1127410 |
 |
| reference | chebi:164836 |
| formula | C18H22N4O7 |
| global charge | 0 |
| mol weight | 406.395 |
| InChIKey | RNDWCRUOGGQDKN-UBHSHLNASA-N |
| InChI | InChI=1S/C18H22N4O7/c19-11(5-9-7-20-12-4-2-1-3-10(9)12)16(26)22-14(8-23)17(27)21-13(18(28)29)6-15(24)25/h1-4,7,11,13-14,20,23H,5-6,8,19H2,(H,21,27)(H,22,26)(H,24,25)(H,28,29)/t11-,13-,14-/m0/s1 |
| SMILES | N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C18H22N4O7/c19-11(5-9-7-20-12-4-2-1-3-10(9)12)16(26)22-14(8-23)17(27)21-13(18(28)29)6-15(24)25/h1-4,7,11,13-14,20,23H,5-6,8,19H2,(H,21,27)(H,22,26)(H,24,25)(H,28,29)/t11-,13-,14-/m0/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][CH:4]=[C:12]2[C:10](=[CH:3]1)[C:9]([CH2:5][C@@H:11]([C:16](=[N:22][C@@H:14]([CH2:8][OH:23])[C:17](=[N:21][C@@H:13]([CH2:6][C:15](=[O:24])[OH:25])[C:18](=[O:28])[OH:29])[OH:27])[OH:26])[NH2:19])=[CH:7][NH:20]2 |
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