1.0 2018-07-17 17:48:49 UTC 2020-03-13 17:36:47 UTC BMDB0062554 BMDB62554 Coenzyme B Coenzyme b belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Coenzyme b is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Phosphonooxy-2-(7-sulfanylheptanoylamino)butanoate 3-Phosphonooxy-2-(7-sulphanylheptanoylamino)butanoate 3-Phosphonooxy-2-(7-sulphanylheptanoylamino)butanoic acid C11H22NO7PS 343.33 343.085460224 2-[(1-hydroxy-7-sulfanylheptylidene)amino]-3-(phosphonooxy)butanoic acid coenzyme B CC(OP(O)(O)=O)C(N=C(O)CCCCCCS)C(O)=O InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18) JBJSVEVEEGOEBZ-UHFFFAOYSA-N belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids Alkylthiols Carbonyl compounds Carboxylic acids Fatty acids and conjugates Hydrocarbon derivatives Monoalkyl phosphates Monocarboxylic acids and derivatives N-acyl amines Organic oxides Organonitrogen compounds Organopnictogen compounds Phosphoethanolamines Secondary carboxylic acid amides Aliphatic acyclic compound Alkyl phosphate Alkylthiol Carbonyl group Carboxamide group Carboxylic acid Fatty acid Fatty acyl Fatty amide Hydrocarbon derivative Monoalkyl phosphate Monocarboxylic acid or derivatives N-acyl-alpha-amino acid N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Phosphoethanolamine Phosphoric acid ester Secondary carboxylic acid amide Aliphatic acyclic compounds logp 1.51 ALOGPS logs -3.43 ALOGPS logp 1.24 ChemAxon pka_strongest_acidic 1.29 ChemAxon pka_strongest_basic 0.37 ChemAxon iupac 2-[(1-hydroxy-7-sulfanylheptylidene)amino]-3-(phosphonooxy)butanoic acid ChemAxon average_mass 343.33 ChemAxon mono_mass 343.085460224 ChemAxon smiles CC(OP(O)(O)=O)C(N=C(O)CCCCCCS)C(O)=O ChemAxon formula C11H22NO7PS ChemAxon inchi InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18) ChemAxon inchikey JBJSVEVEEGOEBZ-UHFFFAOYSA-N ChemAxon polar_surface_area 136.65 ChemAxon refractivity 78.29 ChemAxon polarizability 33.27 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1245313 Specdb::MsMs 1245314 Specdb::MsMs 1245315 Specdb::MsMs 1360669 Specdb::MsMs 1360670 Specdb::MsMs 1360671 Specdb::MsMs 3610672 Specdb::MsMs 3610673 Specdb::MsMs 3610674 Specdb::MsMs 3610675 Specdb::MsMs 3610676 Specdb::MsMs 3610677 Milk By UPLC-Q-TOF Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. 29565828 FDB098381 343 350 Coenzyme B Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. 29565828