| Properties | Image |
|---|
| MNX_ID | MNXM1125488 |
 |
| reference | chebi:162900 |
| formula | C21H26N4O8 |
| global charge | 0 |
| mol weight | 462.459 |
| InChIKey | QYPKJXSMLMREKF-BPUTZDHNSA-N |
| InChI | InChI=1S/C21H26N4O8/c22-13(5-7-17(26)27)19(30)24-15(6-8-18(28)29)20(31)25-16(21(32)33)9-11-10-23-14-4-2-1-3-12(11)14/h1-4,10,13,15-16,23H,5-9,22H2,(H,24,30)(H,25,31)(H,26,27)(H,28,29)(H,32,33)/t13-,15-,16-/m0/s1 |
| SMILES | N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C21H26N4O8/c22-13(5-7-17(26)27)19(30)24-15(6-8-18(28)29)20(31)25-16(21(32)33)9-11-10-23-14-4-2-1-3-12(11)14/h1-4,10,13,15-16,23H,5-9,22H2,(H,24,30)(H,25,31)(H,26,27)(H,28,29)(H,32,33)/t13-,15-,16-/m0/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][CH:4]=[C:14]2[C:12](=[CH:3]1)[C:11]([CH2:9][C@@H:16]([C:21](=[O:32])[OH:33])[N:25]=[C:20]([C@H:15]([CH2:6][CH2:8][C:18](=[O:28])[OH:29])[N:24]=[C:19]([C@H:13]([CH2:5][CH2:7][C:17](=[O:26])[OH:27])[NH2:22])[OH:30])[OH:31])=[CH:10][NH:23]2 |
|