Molecule ID: 34231

IUPAC Name: N-[(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-2,3-dihydroxybenzamide

Description: The molecule is a macrotriolide produced by certain members of Enterobacteriaceae, e.g. Escherichia coli and Salmonella. It has a role as a bacterial metabolite and a siderophore. It is a crown compound, a member of catechols, a polyphenol and a macrotriolide. It is a conjugate acid of an enterobactin(6-) and an enterobactin(1-).

SMILES: O=C1OC[C@H](N=C(O)c2cccc(O)c2O)C(=O)OC[C@H](N=C(O)c2cccc(O)c2O)C(=O)OC[C@@H]1N=C(O)c1cccc(O)c1O

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

InChI: InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/t16-,17-,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 288.0 Ų
- LogP: 2.3