Molecule ID: 135857568

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

Description: The molecule is a tripyrrole that is an oxidized metabolite of bilirubin, in which methyl groups are present at positions 2, 7 and 13 with a vinyl group at position 3. It derives from a hydride of a tripyrrin.

SMILES: C=CC1=C(C)C(=O)N=C1C=c1[nH]c(=Cc2[nH]c(O)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][Ring1][=Branch1][=C][C][NH1][C][Branch1][C][O][=C][Branch1][C][C][C][=Ring1][#Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][#Branch1][C]

InChI: InChI=1S/C25H27N3O6/c1-5-15-13(3)24(33)27-19(15)10-18-12(2)16(6-8-22(29)30)20(26-18)11-21-17(7-9-23(31)32)14(4)25(34)28-21/h5,10-11,26,28,34H,1,6-9H2,2-4H3,(H,29,30)(H,31,32)

Molecular Properties:
- Polar Surface Area: 152.0 Ų
- LogP: 1.9