2.0 2015-09-08 17:49:52 -0600 2015-09-14 16:46:19 -0600 ECMDB24173 M2MDB006290 nicotinate beta-D-ribonucleotide Nicotinate beta-d-ribonucleotide is part of the Cofactor biosynthesis, and Nicotinate and nicotinamide metabolism pathways. It is a substrate for: Nicotinamide riboside kinase 1, and Nicotinamide riboside kinase 2. Nicotinate b-D-ribonucleotide Nicotinate β-D-ribonucleotide Nicotinic acid b-D-ribonucleotide Nicotinic acid beta-D-ribonucleotide Nicotinic acid β-D-ribonucleotide C11H15NO9P 336.212 336.047894485 3-carboxy-1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1λ⁵-pyridin-1-ylium 3-carboxy-1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1λ⁵-pyridin-1-ylium [H][C@@]1(COP(O)(O)=O)O[C@]([H])([N+]2=CC=CC(=C2)C(O)=O)[C@@]([H])(O)[C@@]1([H])O InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p+1/t7-,8-,9-,10-/m0/s1 JOUIQRNQJGXQDC-XKNYDFJKSA-O logp -0.99 ALOGPS logs -2.34 ALOGPS solubility 1.71e+00 g/l ALOGPS logp -5.4 ChemAxon pka_strongest_acidic 1.2 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-carboxy-1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1λ⁵-pyridin-1-ylium ChemAxon average_mass 336.212 ChemAxon mono_mass 336.047894485 ChemAxon smiles [H][C@@]1(COP(O)(O)=O)O[C@]([H])([N+]2=CC=CC(=C2)C(O)=O)[C@@]([H])(O)[C@@]1([H])O ChemAxon formula C11H15NO9P ChemAxon inchi InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p+1/t7-,8-,9-,10-/m0/s1 ChemAxon inchikey JOUIQRNQJGXQDC-XKNYDFJKSA-O ChemAxon polar_surface_area 157.63 ChemAxon refractivity 69.89 ChemAxon polarizability 28.83 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 24074 Specdb::MsMs 24075 Specdb::MsMs 24076 Specdb::MsMs 30872 Specdb::MsMs 30873 Specdb::MsMs 30874