Molecule ID: 121225535

IUPAC Name: iron;3-[(2S,3S,7S,8S)-7,13,17-tris(2-carboxyethyl)-3,8-bis(carboxymethyl)-3,8,12,18-tetramethyl-2,7-dihydroporphyrin-21,23-diid-2-yl]propanoic acid

Description: The molecule is a heme that consists of sirohaem lacking the two carboxy groups at positions 12 and 18. It has a role as a bacterial metabolite. It is a conjugate acid of a 12,18-didecarboxysiroheme(6-).

SMILES: Cc1c(CCC(=O)[O-])c2cc3[nH]c(cc4nc(cc5nc(cc1[n-]2)[C@@H](CCC(=O)O)[C@]5(C)CC(=O)O)[C@@H](CCC(=O)O)[C@]4(C)CC(=O)O)c(C)c3CCC(=O)O.[Fe]

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

InChI: InChI=1S/C40H46N4O12.Fe/c1-19-21(5-9-33(45)46)27-14-28-22(6-10-34(47)48)20(2)26(42-28)15-31-40(4,18-38(55)56)24(8-12-36(51)52)30(44-31)16-32-39(3,17-37(53)54)23(7-11-35(49)50)29(43-32)13-25(19)41-27;/h13-16,23-24H,5-12,17-18H2,1-4H3,(H8,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56);/p-2/t23-,24-,39+,40+;/m1./s1

Molecular Properties:
- Polar Surface Area: 251.0 Ų
- LogP: nan