Molecule ID: 90659785

IUPAC Name: (2R)-2-[2-[2-[[(2S)-2-(2-carboxylato-2-hydroxy-5-oxopyrrolidin-1-yl)propanoyl]amino]ethoxy]-2-oxoethyl]-2-hydroxybutanedioate

Description: The molecule is a tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of vibrioferrin. The major species at pH 7.3. It has a role as a marine metabolite and a siderophore. It is a conjugate base of a vibrioferrin.

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

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

InChI: InChI=1S/C16H22N2O12/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)/p-3/t8-,15+,16?/m0/s1

Molecular Properties:
- Polar Surface Area: 237.0 Ų
- LogP: -1.6