Molecule ID: 76957149

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-acetamido-5-[[(E)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]pentanoate;iron(3+)

Description: The molecule is an iron(III) hydroxamate isolated from fungi and bacteria including Penicillium species and Neurospora crassa. It is a growth factor for coprophilous fungi. It has a role as a Penicillium metabolite. It is a Fe(III)-complexed hydroxamate siderophore and a homoallylic alcohol. It contains a desferricoprogen(3-).

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

SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Ring2][C][C][C][N][Branch1][C][O-1][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][C][C][O][C][=Branch1][C][=O][O][C][C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][N][Branch1][C][O-1][C][C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][C][C][C][N][Branch1][C][O-1][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][C][C][O][N][=C][Ring2][Ring1][Ring2][O].[Fe+3]

InChI: InChI=1S/C35H53N6O13.Fe/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43;/h20-22,27-29,42-43H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48);/q-3;+3/b23-20+,24-21+,25-22+;/t27-,28-,29-;/m0./s1

Molecular Properties:
- Polar Surface Area: 284.0 Ų
- LogP: nan