Molecule ID: 126456545

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

Description: The molecule is a linear tetrapyrrole obtained by the enzymic degradation of heme by Mycobacterium tuberculosis enzyme MhuD. It is a linear tetrapyrrole, a dicarboxylic acid, an arenecarbaldehyde and an aromatic ketone. It is a conjugate acid of a mycobilin a(2-).

SMILES: C=CC1=C(C)C(/C=c2\[nH]/c(=C\c3[nH]c(C(=O)c4[nH]c(C=O)c(C)c4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O

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

InChI: InChI=1S/C34H34N4O7/c1-7-20-16(3)28(15-39)37-32(20)33(44)31-19(6)23(10-12-30(42)43)27(36-31)14-26-22(9-11-29(40)41)18(5)24(35-26)13-25-17(4)21(8-2)34(45)38-25/h7-8,13-15,35-37H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/b24-13-,26-14-

Molecular Properties:
- Polar Surface Area: 182.0 Ų
- LogP: 3.7