Molecule ID: 57339203

IUPAC Name: 1-[hydroxy-[3-[(2S,5S,8S,14S)-14-(hydroxymethyl)-5,8-bis[3-[hydroxy(1-oxoniumylideneethyl)amino]propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]amino]ethylideneoxidanium;iron

Description: The molecule is a member of the class of ferrichromes that is an iron(III) chelate of the homodetic cyclic hexapeptide cyclo(glycyl-L-serylglycyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl). It has a role as a metabolite.

SMILES: CC(=O)N(O)CCC[C@@H]1N=C(O)[C@H](CCCN(O)C(C)=O)[NH+]=C(O)C[NH+]=C(O)[C@H](CO)N=C(O)C[NH+]=C(O)[C@H](CCCN(O)C(C)=O)N=C1O.[Fe]

SELFIES: [C][C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][C][N][Branch1][C][O][C][Branch1][C][C][=O][NH1+1][=C][Branch1][C][O][C][NH1+1][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C][NH1+1][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][C][N][Branch1][C][O][C][Branch1][C][C][=O][N][=C][Ring2][Ring2][=Branch2][O].[Fe]

InChI: InChI=1S/C28H47N9O13.Fe/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41;/h19-22,38,48-50H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46);/p+3/t19-,20-,21-,22-;/m0./s1

Molecular Properties:
- Polar Surface Area: 268.0 Ų
- LogP: nan