Molecule ID: 46931145

IUPAC Name: cobalt;[(2R,3S,4R,5S)-4-hydroxy-5-(5-hydroxybenzimidazol-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] phosphate

Description: The molecule is the anion of 5-hydroxybenzimidazolylcob(I)amide, formed by loss of a proton from the phosphate OH group. It is the major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a 5-hydroxybenzimidazolylcob(I)amide.

SMILES: CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H]([n+]6c[nH]c7cc([O-])ccc76)O[C@@H]1CO)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)O)[C@@](C)(CC(=N)O)[C@@H]3CCC(=N)[O-])C(C)(C)[C@@H]2CCC(=N)[O-].[Co]

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

InChI: InChI=1S/C60H86N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);/p-2/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;/m1./s1

Molecular Properties:
- Polar Surface Area: 472.0 Ų
- LogP: nan