Molecule ID: 129011022

IUPAC Name: 3-[(1R,3S,4S,5S,8R,11S,15E,17S,18S,19Z,22S,23S,29S)-5-(2-amino-2-oxoethyl)-4,22-bis(2-carboxyethyl)-18,29-bis(carboxymethyl)-5,23-dimethyl-14,25-dioxo-9,26,27,30-tetraza-28-azanidaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),9,15,19,21(27)-pentaen-17-yl]propanoic acid;nickel

Description: The molecule is a nickel tetrapyrrole found only in methanogenic Archaea. It is the prosthetic group of the enzyme methyl coenzyme M reductase which catalyses the release of methane in the final step of methanogenesis. It has a role as a prosthetic group and a cofactor. It is a conjugate acid of a coenzyme F430(5-).

SMILES: C[C@@]12CC(O)=N[C@@]13C[C@@H]1N=C(C[C@H]4N=C5C(=C(O)CC[C@H]5[C@@H]4CC(=O)O)C4=NC(=CC(=N3)[C@H]2CCC(=O)O)[C@@H](CC(=O)O)[C@@H]4CCC(=O)O)[C@@](C)(CC([NH-])=O)[C@@H]1CCC(=O)O.[Ni]

SELFIES: [C][C@@][C][C][Branch1][C][O][=N][C@@][Ring1][=Branch1][C][C@@H1][N][=C][Branch2][=Branch1][Branch2][C][C@H1][N][=C][C][=Branch2][Ring1][Ring1][=C][Branch1][C][O][C][C][C@H1][Ring1][#Branch1][C@@H1][Ring1][#Branch2][C][C][=Branch1][C][=O][O][C][=N][C][=Branch2][Ring1][Ring2][=C][C][=Branch1][Branch1][=N][Ring2][Ring1][#Branch2][C@H1][Ring2][Ring1][S][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][C][C][C][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][NH1-1][=O][C@@H1][Ring2][Ring2][S][C][C][C][=Branch1][C][=O][O].[Ni]

InChI: InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27H,3-12,14-17H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61);/p-1/t18-,19-,20-,21-,22+,23+,25+,27-,40-,41-,42-;/m0./s1

Molecular Properties:
- Polar Surface Area: 314.0 Ų
- LogP: nan