Molecule ID: 46926095

IUPAC Name: 2-[2-[[(4R)-4-carboxy-4-[(3,4-dicarboxy-3-hydroxybutanoyl)amino]butyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid

Description: The molecule is a D-ornithine derivative obtained by formal condensation of the terminal carboxy groups of two citric acid units with the two amino groups of D-ornithine. It has a role as a siderophore and a bacterial metabolite. It is a D-ornithine derivative, a pentacarboxylic acid, a tertiary alcohol and a tricarboxylic acid amide. It derives from a citric acid. It is a conjugate acid of a staphyloferrin A(5-).

SMILES: O=C(O)CC(O)(CC(O)=NCCC[C@@H](N=C(O)CC(O)(CC(=O)O)C(=O)O)C(=O)O)C(=O)O

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

InChI: InChI=1S/C17H24N2O14/c20-9(4-16(32,14(28)29)6-11(22)23)18-3-1-2-8(13(26)27)19-10(21)5-17(33,15(30)31)7-12(24)25/h8,32-33H,1-7H2,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)/t8-,16?,17?/m1/s1

Molecular Properties:
- Polar Surface Area: 285.0 Ų
- LogP: -4.4