Molecule ID: 126456439

IUPAC Name: [(E)-5-[3-[(2S,5S)-5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]propyl]-3,6-dioxopiperazin-2-yl]propyl-oxidoamino]-3-methyl-5-oxopent-3-enyl] (2S)-2-amino-5-[[(E)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]pentanoate;iron(3+)

Description: The molecule is an Fe(III)-complexed hydroxamate siderophore with formula C33H51FeN6O12 that is secreted by several fungi and bacteria. It is a Fe(III)-complexed hydroxamate siderophore and a homoallylic alcohol. It contains a desferricoprogen B(3-).

SMILES: C/C(=C\C(=O)N([O-])CCC[C@@H]1N=C(O)[C@H](CCCN([O-])C(=O)/C=C(\C)CCOC(=O)[C@@H](N)CCCN([O-])C(=O)/C=C(\C)CCO)N=C1O)CCO.[Fe+3]

SELFIES: [C][/C][=Branch2][=Branch1][O][=C][\C][=Branch1][C][=O][N][Branch1][C][O-1][C][C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch2][Ring2][#C][C][C][C][N][Branch1][C][O-1][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][N][Branch1][C][O-1][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][C][C][O][N][=C][Ring2][Ring2][Branch1][O][C][C][O].[Fe+3]

InChI: InChI=1S/C33H51N6O12.Fe/c1-22(10-16-40)19-28(42)37(48)13-4-7-25(34)33(47)51-18-12-24(3)21-30(44)39(50)15-6-9-27-32(46)35-26(31(45)36-27)8-5-14-38(49)29(43)20-23(2)11-17-41;/h19-21,25-27,40-41H,4-18,34H2,1-3H3,(H,35,46)(H,36,45);/q-3;+3/b22-19+,23-20+,24-21+;/t25-,26-,27-;/m0./s1

Molecular Properties:
- Polar Surface Area: 281.0 Ų
- LogP: nan