Molecule ID: 56927688

IUPAC Name: [(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)azaniumyl]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-(2,3-dihydroxybenzoyl)azanium;iron

Description: The molecule is an iron chelate that is (3S,7S,11S)-3,7,11-triamino-1,5,9-trioxacyclododecane-2,6,10-trione in which each nitrogen has been acylated by a 2,3-dihydroxybenzoyl group, the six phenolic oxygen atoms being coordinated to Fe(III). It is a conjugate acid of a ferrienterobactin(3-).

SMILES: O=C1OC[C@H]([NH+]=C(O)c2cccc(O)c2O)C(=O)OC[C@H]([NH+]=C(O)c2cccc(O)c2O)C(=O)OC[C@@H]1[NH+]=C(O)c1cccc(O)c1O.[Fe]

SELFIES: [O][=C][O][C][C@H1][Branch2][Ring1][C][NH1+1][=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][NH1+1][=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][NH1+1][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O].[Fe]

InChI: InChI=1S/C30H27N3O15.Fe/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);/p+3/t16-,17-,18-;/m0./s1

Molecular Properties:
- Polar Surface Area: 301.0 Ų
- LogP: nan