Molecule ID: 46926094

IUPAC Name: 2-[2-[[(4R)-4-carboxylato-4-[(3,4-dicarboxylato-3-hydroxybutanoyl)amino]butyl]amino]-2-oxoethyl]-2-hydroxybutanedioate

Description: The molecule is the structure is based on pmid:19138128. There is not evidence supporting the stereoconfiguration of the (R)-citryl group on N(2), so if you find evidence supporting it being (S) you are welcome to change the structure. It is a conjugate base of a staphyloferrin A.

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-1][C][C][Branch1][C][O][Branch2][Ring2][#Branch2][C][C][Branch1][C][O-1][=N][C][C][C][C@@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O-1][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)/p-5/t8-,16?,17?/m1/s1

Molecular Properties:
- Polar Surface Area: 299.0 Ų
- LogP: -1.2