Molecule ID: 126456546

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

Description: The molecule is a linear tetrapyrrole anion obtained by deprotonation of the two carboxy groups of mycobilin b; major species at pH 7.3. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a mycobilin b.

SMILES: C=CC1=C(C)C(=O)N=C1/C=c1\[nH]/c(=C\c2[nH]c(C(=O)c3[nH]c(C=O)c(C=C)c3C)c(C)c2CCC(=O)[O-])c(CCC(=O)[O-])c1C

SELFIES: [C][=C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][=C][Ring1][#Branch1][/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][Ring1][C][=C][C][=Ring1][=Branch2][C][=C][Branch1][C][C][C][=Ring2][Ring1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring2][C][C]

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

Molecular Properties:
- Polar Surface Area: 187.0 Ų
- LogP: 5.0