Molecule ID: 5280516

IUPAC Name: 3-[(1Z,2S,3S,4Z,15Z,17S,18S)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-2,10,17,21,22,23-hexahydroporphyrin-2-yl]propanoic acid

Description: The molecule is the second intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III, in which methyl groups have been introduced at positions 2 and 7 of the tetrapyrrole framework. It has a role as an Escherichia coli metabolite. It is a precorrin and a member of isobacteriochlorins. It is a conjugate acid of a precorrin-2(7-).

SMILES: C[C@@]1(CC(=O)O)C2=N/C(=C\c3[nH]c(c(CCC(=O)O)c3CC(=O)O)Cc3[nH]c(c(CC(=O)O)c3CCC(=O)O)/C=C3\N/C(=C\2)[C@@H](CCC(=O)O)[C@]3(C)CC(=O)O)[C@H]1CCC(=O)O

SELFIES: [C][C@@][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=N][/C][=Branch2][#Branch1][Branch1][=C][\C][NH1][C][=Branch2][Ring1][Ring2][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][O][C][C][NH1][C][=Branch2][Ring1][Ring2][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Ring1][=Branch2][C][C][C][=Branch1][C][=O][O][/C][=C][\N][/C][=Branch1][Branch1][=C][-\Ring2][Ring2][=Branch1][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@][Ring1][O][Branch1][C][C][C][C][=Branch1][C][=O][O][C@H1][Ring2][Branch1][Branch2][C][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C42H48N4O16/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/h14-16,23-24,43-44,46H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,30-16-,31-15-/t23-,24-,41+,42+/m1/s1

Molecular Properties:
- Polar Surface Area: 354.0 Ų
- LogP: -0.1