Molecule ID: 46931120

IUPAC Name: 3-[5-[[3-(2-carboxylatoethyl)-4-(carboxylatomethyl)-5-methyl-1H-pyrrol-2-yl]methyl]-4-(carboxylatomethyl)-1H-pyrrol-3-yl]propanoate

Description: The molecule is tetracarboxylate anion of dipyrromethane cofactor; major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a dipyrromethane cofactor.

SMILES: Cc1[nH]c(Cc2[nH]cc(CCC(=O)[O-])c2CC(=O)[O-])c(CCC(=O)[O-])c1CC(=O)[O-]

SELFIES: [C][C][NH1][C][Branch2][Ring1][Branch2][C][C][NH1][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring1][=Branch2][C][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C20H24N2O8/c1-10-13(6-19(27)28)12(3-5-18(25)26)16(22-10)8-15-14(7-20(29)30)11(9-21-15)2-4-17(23)24/h9,21-22H,2-8H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)/p-4

Molecular Properties:
- Polar Surface Area: 192.0 Ų
- LogP: 2.9