Molecule ID: 126456459

IUPAC Name: 3-[(2Z,5Z)-5-[[2,4-bis(ethenyl)-3-methyl-2H-pyrrol-5-yl]methylidene]-2-[[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methylpyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid

Description: The molecule is a linear tetrapyrrole obtained by degradation of heme by an enzyme isolated from Escherichia coli O157:H7. It is a linear tetrapyrrole and a dicarboxylic acid. It is a tautomer of an anaerobilin dizwitterion.

SMILES: C=CC1=C(C)/C(=C/c2[nH]c(/C=c3\[nH]/c(=C\C4=NC(C=C)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)N=C1

SELFIES: [C][=C][C][=C][Branch1][C][C][/C][=Branch2][Branch1][=N][=C][/C][NH1][C][Branch2][Ring2][#Branch1][/C][=C][\NH1][/C][=Branch2][Ring1][C][=C][\C][=N][C][Branch1][Ring1][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][C][Branch1][C][C][=C][Ring1][P][C][C][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring2][Ring1][P][C][N][=C][Ring2][Ring2][=Branch2]

InChI: InChI=1S/C35H38N4O4/c1-8-23-18-36-28(19(23)4)15-29-21(6)25(11-13-34(40)41)32(38-29)17-33-26(12-14-35(42)43)22(7)30(39-33)16-31-24(9-2)20(5)27(10-3)37-31/h8-10,15-18,27,38-39H,1-3,11-14H2,4-7H3,(H,40,41)(H,42,43)/b28-15-,30-16-,33-17-

Molecular Properties:
- Polar Surface Area: 127.0 Ų
- LogP: 3.5