Molecule ID: 46861568

IUPAC Name: (2S)-2-[2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-oxoethyl]-4-[2-[(4-carboxy-4-oxobutanoyl)amino]ethylamino]-2-hydroxy-4-oxobutanoic acid

Description: The molecule is a siderophore composed from L-2,3-diaminopropionic acid, citric acid, 1,2-diaminoethane and alpha-ketoglutaric acid units. It has a role as a siderophore and a bacterial metabolite. It is a tertiary alcohol, a tricarboxylic acid amide, an oxo carboxylic acid and a tricarboxylic acid. It derives from a citric acid. It is a conjugate acid of a staphyloferrin B(2-).

SMILES: N[C@@H](CN=C(O)C[C@@](O)(CC(O)=NCCN=C(O)CCC(=O)C(=O)O)C(=O)O)C(=O)O

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

InChI: InChI=1S/C16H24N4O11/c17-8(13(25)26)7-20-12(24)6-16(31,15(29)30)5-11(23)19-4-3-18-10(22)2-1-9(21)14(27)28/h8,31H,1-7,17H2,(H,18,22)(H,19,23)(H,20,24)(H,25,26)(H,27,28)(H,29,30)/t8-,16-/m0/s1

Molecular Properties:
- Polar Surface Area: 263.0 Ų
- LogP: -7.5