Molecule ID: 196427

IUPAC Name: 3-[(2S,3S,7S,8S)-7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-3,8-dimethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoic acid

Description: The molecule is a member of isobacteriochlorins. It has a role as an Escherichia coli metabolite and a cofactor. It is a conjugate acid of a sirohydrochlorin(8-).

SMILES: C[C@@]1(CC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc(n2)[C@H]1CCC(=O)O)c(CC(=O)O)c5CCC(=O)O)c(CCC(=O)O)c4CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]3CCC(=O)O

SELFIES: [C][C@@][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=N][C][=Branch2][=Branch1][=Branch2][=C][C][NH1][C][Branch2][Ring2][=C][C][=C][NH1][C][=Branch2][Ring1][Ring1][=C][C][=Branch1][Ring2][=N][Ring1][S][C@H1][Ring2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][C][C][C][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring2][Ring2][C][C][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring2][P][C][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/t23-,24-,41+,42+/m1/s1

Molecular Properties:
- Polar Surface Area: 356.0 Ų
- LogP: 0.9