Molecule ID: 90659786

IUPAC Name: (2R)-2-[2-[2-[[(2S)-2-(2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl)propanoyl]amino]ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid;iron

Description: The molecule is an iron coordination entity comprising equimolar amounts of iron(3+) and vibrioferrin(3-). It contains an iron(3+) and a vibrioferrin(3-).

SMILES: C[C@@H](C(O)=NCCOC(=O)C[C@](O)(CC(=O)O)C(=O)O)N1C(=O)CCC1(O)C(=O)O.[Fe]

SELFIES: [C][C@@H1][Branch2][Ring1][#C][C][Branch1][C][O][=N][C][C][O][C][=Branch1][C][=O][C][C@][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][O].[Fe]

InChI: InChI=1S/C16H22N2O12.Fe/c1-8(18-9(19)2-3-16(18,29)14(26)27)12(23)17-4-5-30-11(22)7-15(28,13(24)25)6-10(20)21;/h8,28-29H,2-7H2,1H3,(H,17,23)(H,20,21)(H,24,25)(H,26,27);/t8-,15+,16?;/m0./s1

Molecular Properties:
- Polar Surface Area: 228.0 Ų
- LogP: nan