| Properties | Image |
|---|
| MNX_ID | MNXM1123964 |
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| reference | chebi:161366 |
| formula | C18H23N3O8 |
| global charge | 0 |
| mol weight | 409.395 |
| InChIKey | DDYIRGBOZVKRFR-AVGNSLFASA-N |
| InChI | InChI=1S/C18H23N3O8/c19-11(8-10-4-2-1-3-5-10)16(26)21-13(9-15(24)25)17(27)20-12(18(28)29)6-7-14(22)23/h1-5,11-13H,6-9,19H2,(H,20,27)(H,21,26)(H,22,23)(H,24,25)(H,28,29)/t11-,12-,13-/m0/s1 |
| SMILES | N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C18H23N3O8/c19-11(8-10-4-2-1-3-5-10)16(26)21-13(9-15(24)25)17(27)20-12(18(28)29)6-7-14(22)23/h1-5,11-13H,6-9,19H2,(H,20,27)(H,21,26)(H,22,23)(H,24,25)(H,28,29)/t11-,12-,13-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:2][CH:4]=[C:10]([CH2:8][C@@H:11]([C:16](=[N:21][C@@H:13]([CH2:9][C:15](=[O:24])[OH:25])[C:17](=[N:20][C@@H:12]([CH2:6][CH2:7][C:14](=[O:22])[OH:23])[C:18](=[O:28])[OH:29])[OH:27])[OH:26])[NH2:19])[CH:5]=[CH:3]1 |
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