Molecule ID: 53477564

IUPAC Name: iron;[(4Z,11S,16Z,23S,28Z,35S)-11,23,35-triacetamido-7,19,31-trihydroxy-4,16,28-trimethyl-12,24,36-trioxo-18,30-dioxoniumylidene-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-4,16,28-trien-6-ylidene]oxidanium

Description: The molecule is an hydroxamate siderophore produced by several fungal species. It is an iron coordination entity and an organonitrogen compound.

SMILES: CC(O)=[NH+][C@H]1CCCN(O)C(=O)/C=C(/C)CCOC(=O)[C@@H]([NH+]=C(C)O)CCCN(O)C(=O)/C=C(/C)CCOC(=O)[C@@H]([NH+]=C(C)O)CCCN(O)C(=O)/C=C(/C)CCOC1=O.[Fe]

SELFIES: [C][C][Branch1][C][O][=NH1+1][C@H1][C][C][C][N][Branch1][C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][/C][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][NH1+1][=C][Branch1][C][C][O][C][C][C][N][Branch1][C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][/C][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][#Branch1][NH1+1][=C][Branch1][C][C][O][C][C][C][N][Branch1][C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][/C][C][C][O][C][Ring2][Branch1][#Branch1][=O].[Fe]

InChI: InChI=1S/C39H60N6O15.Fe/c1-25-13-19-58-37(52)31(40-28(4)46)11-8-17-44(56)35(50)23-27(3)15-21-60-39(54)33(42-30(6)48)12-9-18-45(57)36(51)24-26(2)14-20-59-38(53)32(41-29(5)47)10-7-16-43(55)34(49)22-25;/h22-24,31-33,55-57H,7-21H2,1-6H3,(H,40,46)(H,41,47)(H,42,48);/p+3/b25-22-,26-24-,27-23-;/t31-,32-,33-;/m0./s1

Molecular Properties:
- Polar Surface Area: 240.0 Ų
- LogP: nan