| Properties | Image |
|---|
| MNX_ID | MNXM1127924 |
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| reference | chebi:165961 |
| formula | C17H23N3O8 |
| global charge | 0 |
| mol weight | 397.384 |
| InChIKey | QFXVAFIHVWXXBJ-AVGNSLFASA-N |
| InChI | InChI=1S/C17H23N3O8/c18-11(7-9-1-3-10(22)4-2-9)15(25)20-13(8-21)16(26)19-12(17(27)28)5-6-14(23)24/h1-4,11-13,21-22H,5-8,18H2,(H,19,26)(H,20,25)(H,23,24)(H,27,28)/t11-,12-,13-/m0/s1 |
| SMILES | N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C17H23N3O8/c18-11(7-9-1-3-10(22)4-2-9)15(25)20-13(8-21)16(26)19-12(17(27)28)5-6-14(23)24/h1-4,11-13,21-22H,5-8,18H2,(H,19,26)(H,20,25)(H,23,24)(H,27,28)/t11-,12-,13-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:3][C:10]([OH:22])=[CH:4][CH:2]=[C:9]1[CH2:7][C@@H:11]([C:15](=[N:20][C@@H:13]([CH2:8][OH:21])[C:16](=[N:19][C@@H:12]([CH2:5][CH2:6][C:14](=[O:23])[OH:24])[C:17](=[O:27])[OH:28])[OH:26])[OH:25])[NH2:18] |
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