| Properties | Image |
|---|
| MNX_ID | MNXM744650 |
 |
| reference | biggM:aspglutrp |
| formula | C20H22N4O8 |
| global charge | -2 |
| mol weight | 446.416 |
| InChIKey | GISFCCXBVJKGEO-VHDGCEQUSA-L |
| InChI | InChI=1S/C20H24N4O8/c21-12(8-17(27)28)18(29)23-14(5-6-16(25)26)19(30)24-15(20(31)32)7-10-9-22-13-4-2-1-3-11(10)13/h1-4,9,12,14-15,22H,5-8,21H2,(H,23,29)(H,24,30)(H,25,26)(H,27,28)(H,31,32)/p-2/t12-,14+,15-/m1/s1 |
| SMILES | N[C@H](CC(=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/C20H24N4O8/c21-12(8-17(27)28)18(29)23-14(5-6-16(25)26)19(30)24-15(20(31)32)7-10-9-22-13-4-2-1-3-11(10)13/h1-4,9,12,14-15,22H,5-8,21H2,(H,23,29)(H,24,30)(H,25,26)(H,27,28)(H,31,32)/t12-,14+,15-/m1/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:2][CH:4]=[C:13]2[C:11](=[CH:3]1)[C:10]([CH2:7][C@H:15]([C:20](=[O:31])[OH:32])[N:24]=[C:19]([C@H:14]([CH2:5][CH2:6][C:16](=[O:25])[OH:26])[N:23]=[C:18]([C@@H:12]([CH2:8][C:17](=[O:27])[OH:28])[NH2:21])[OH:29])[OH:30])=[CH:9][NH:22]2 |
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