Molecule ID: 25244827

IUPAC Name: 4-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxylatopentyl]amino]-2-[2-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxylatopentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoate

Description: The molecule is a tricarboxylate arising from deprotonation of the three carboxylic acid groups of aerobactin; major species at pH 7.3. It is a conjugate base of an aerobactin.

SMILES: CC(=O)N(O)CCCC[C@H](N=C([O-])CC(O)(CC([O-])=N[C@@H](CCCCN(O)C(C)=O)C(=O)O)C(=O)O)C(=O)[O-]

SELFIES: [C][C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][C][C@H1][Branch2][Ring2][=C][N][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch2][Ring1][N][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][=C][C][C][C][C][N][Branch1][C][O][C][Branch1][C][C][=O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/p-3/t15-,16-/m0/s1

Molecular Properties:
- Polar Surface Area: 280.0 Ų
- LogP: -1.1