Molecule ID: 86289385

IUPAC Name: [(Z)-1-[3-[(2S,5S,8S,14S,17S)-5,8-bis[3-[hydroxy-[(Z)-5-hydroxy-3-methyl-1-oxoniumylidenepent-2-enyl]amino]propyl]-14,17-bis(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl-hydroxyamino]-5-hydroxy-3-methylpent-2-enylidene]oxidanium;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-seryl-L-seryl-N(5)-hydroxy-N(5)-[(2Z)-5-hydroxy-3-methyl-1-pent-2-enoyl]-L-ornithyl-N(5)-hydroxy-N(5)-[(2Z)-5-hydroxy-3-methyl-1-pent-2-enoyl]-L-ornithyl-N(5)-hydroxy-N(5)-[(2Z)-5-hydroxy-3-methyl-1-pent-2-enoyl]-L-ornithine It has a role as a fungal metabolite. It is a member of ferrichromes and a homoallylic alcohol.

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

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

InChI: InChI=1S/C41H67N9O17.Fe/c1-25(10-16-51)19-34(57)48(65)13-4-7-28-37(60)42-22-33(56)43-31(23-54)40(63)47-32(24-55)41(64)46-30(9-6-15-50(67)36(59)21-27(3)12-18-53)39(62)45-29(38(61)44-28)8-5-14-49(66)35(58)20-26(2)11-17-52;/h19-21,28-32,51-55,65-67H,4-18,22-24H2,1-3H3,(H,42,60)(H,43,56)(H,44,61)(H,45,62)(H,46,64)(H,47,63);/p+3/b25-19-,26-20-,27-21-;/t28-,29-,30-,31-,32-;/m0./s1

Molecular Properties:
- Polar Surface Area: 349.0 Ų
- LogP: nan