Molecule ID: 129626698

IUPAC Name: 3-[(1R,3S,4S,5S,8R,9S,10S,12Z,14S,15S,16Z,19S,20S)-5-(2-amino-2-oxoethyl)-4,14,19-tris(2-carboxyethyl)-9,15-bis(carboxymethyl)-5,20-dimethyl-22-oxo-23,24,26,27-tetraza-25-azanidahexacyclo[16.5.1.13,6.18,11.113,16.01,20]heptacosa-6(27),11(26),12,16,18(24)-pentaen-10-yl]propanoic acid;nickel

Description: The molecule is a metalloporphyrin having nickel as the central metal atom; an intermediate in the biosynthesis of coenzyme F430 in methanogenic bacteria. It has a role as a bacterial metabolite. It is a metalloporphyrin and a nickel coordination entity. It derives from a sirohydrochlorin. It is a conjugate acid of a 15,17(3)-seco-F430-17(3)-acid(6-).

SMILES: C[C@@]12CC(O)=N[C@@]13C[C@@H]1N=C(C[C@H]4N=C(C=C5NC(=CC(=N3)[C@H]2CCC(=O)O)[C@@H](CC(=O)O)[C@@H]5CCC(=O)O)[C@@H](CCC(=O)O)[C@@H]4CC(=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][Branch2][Ring2][=C][C][=C][N][C][=Branch2][Ring1][Ring1][=C][C][=Branch1][Ring2][=N][Ring1][S][C@H1][Ring2][Ring1][=Branch1][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@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring2][C][C][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][NH1-1][=O][C@@H1][Ring2][Ring2][P][C][C][C][=Branch1][C][=O][O].[Ni]

InChI: InChI=1S/C42H54N6O14.Ni/c1-40(17-32(43)49)23(5-9-36(55)56)30-16-42-41(2,18-33(50)48-42)24(6-10-37(57)58)29(47-42)14-27-21(11-38(59)60)19(3-7-34(51)52)25(44-27)13-26-20(4-8-35(53)54)22(12-39(61)62)28(45-26)15-31(40)46-30;/h13-14,19-24,28,30H,3-12,15-18H2,1-2H3,(H10,43,44,45,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/p-1/t19-,20-,21-,22-,23+,24+,28+,30-,40-,41-,42-;/m0./s1

Molecular Properties:
- Polar Surface Area: 334.0 Ų
- LogP: nan