Molecule ID: 53356697

IUPAC Name: 3-[(17S,18R)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-17,18-dihydroxy-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron

Description: The molecule is a metallochlorin that is ferroheme b which is cis-dihydroxylated at positions 5 and 6. It has a role as a cofactor. It is a dicarboxylic acid, a ferroheme, a metallochlorin, a tertiary alcohol and a diol. It derives from a ferroheme b. It is a conjugate acid of a heme d cis-diol(2-).

SMILES: C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C=C)[C@](C)(O)[C@@]4(O)CCC(=O)O)c(CCC(=O)[O-])c3C.[Fe]

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

InChI: InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(44,12-11-32(41)42)33(6,43)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,43-44H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/p-2/t33-,34+;/m0./s1

Molecular Properties:
- Polar Surface Area: 142.0 Ų
- LogP: nan