Molecule ID: 51351657

IUPAC Name: 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-7,12-bis(1-sulfanylethyl)porphyrin-21,23-diid-2-yl]propanoic acid;iron

Description: The molecule is a ferroheme coordination complex bearing 1-sulfanylethyl substituents at the 8- and 13-positions. It has a role as a cofactor. It is a conjugate acid of a ferroheme c(2-).

SMILES: CC1=C(CCC(=O)O)c2cc3[n-]c(cc4[nH]c(cc5nc(cc1n2)C(C(C)S)=C5C)c(C(C)S)c4C)c(C)c3CCC(=O)[O-].[Fe]

SELFIES: [C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=C][C][N-1][C][Branch2][Ring2][#C][C][=C][NH1][C][=Branch2][Ring1][O][=C][C][=N][C][=Branch1][=Branch2][=C][C][Ring2][Ring1][=Branch1][=N][Ring1][S][C][Branch1][=Branch1][C][Branch1][C][C][S][=C][Ring1][O][C][C][Branch1][=Branch1][C][Branch1][C][C][S][=C][Ring2][Ring1][Branch1][C][=C][Branch1][C][C][C][=Ring2][Ring1][=N][C][C][C][=Branch1][C][=O][O-1].[Fe]

InChI: InChI=1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20H,7-10H2,1-6H3,(H6,35,36,37,38,39,40,41,42,43,44);/p-2

Molecular Properties:
- Polar Surface Area: 103.0 Ų
- LogP: nan