1.0 2016-09-30 22:54:03 UTC 2020-05-11 20:49:01 UTC BMDB0002320 BMDB02320 Imidazolelactic acid 1-Imidazolelactic acid 2-Hydroxy-3-(1H-imidazol-1-yl)propanoic acid 1-Imidazolelactate 2-Hydroxy-3-(1H-imidazol-1-yl)propanoate Imidazolelactate 2-Hydroxy-3-[4-imidazolyl]-propanoate 2-Hydroxy-3-[4-imidazolyl]-propanoic acid 3-(Imidazol-1-yl)lactate Imidazolelactic acid C6H8N2O3 156.1393 156.053492132 2-hydroxy-3-(1H-imidazol-1-yl)propanoic acid 2-hydroxy-3-(imidazol-1-yl)propanoic acid 876-19-7 OC(CN1C=CN=C1)C(O)=O InChI=1S/C6H8N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4-5,9H,3H2,(H,10,11) JTYMXXCJQKGGFG-UHFFFAOYSA-N belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring. Organic compounds Organoheterocyclic compounds Azoles Imidazoles Imidazolyl carboxylic acids and derivatives Alpha hydroxy acids and derivatives Azacyclic compounds Carbonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives N-substituted imidazoles Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary alcohols Alcohol Alpha-hydroxy acid Aromatic heteromonocyclic compound Azacycle Carbonyl group Carboxylic acid Carboxylic acid derivative Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Imidazolyl carboxylic acid derivative Monocarboxylic acid or derivatives N-substituted imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary alcohol Aromatic heteromonocyclic compounds 2-hydroxy monocarboxylic acid imidazolyl carboxylic acid Solid logp -1.18 ALOGPS logs -1.15 ALOGPS logp -1.7 ChemAxon pka_strongest_acidic 3.39 ChemAxon pka_strongest_basic 6.77 ChemAxon iupac 2-hydroxy-3-(1H-imidazol-1-yl)propanoic acid ChemAxon average_mass 156.1393 ChemAxon mono_mass 156.053492132 ChemAxon smiles OC(CN1C=CN=C1)C(O)=O ChemAxon formula C6H8N2O3 ChemAxon inchi InChI=1S/C6H8N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4-5,9H,3H2,(H,10,11) ChemAxon inchikey JTYMXXCJQKGGFG-UHFFFAOYSA-N ChemAxon polar_surface_area 75.35 ChemAxon refractivity 36.03 ChemAxon polarizability 14.1 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 9309 Specdb::CMs 38364 Specdb::CMs 149283 Specdb::MsIr 1733 Specdb::MsIr 1734 Specdb::MsIr 1735 Specdb::MsMs 27854 Specdb::MsMs 27855 Specdb::MsMs 27856 Specdb::MsMs 34412 Specdb::MsMs 34413 Specdb::MsMs 34414 Specdb::MsMs 2319230 Specdb::MsMs 2319231 Specdb::MsMs 2319232 Specdb::MsMs 2619380 Specdb::MsMs 2619381 Specdb::MsMs 2619382 Specdb::NmrOneD 116198 Specdb::NmrOneD 116199 Specdb::NmrOneD 116200 Specdb::NmrOneD 116201 Specdb::NmrOneD 116202 Specdb::NmrOneD 116203 Specdb::NmrOneD 116204 Specdb::NmrOneD 116205 Specdb::NmrOneD 116206 Specdb::NmrOneD 116207 Specdb::NmrOneD 116208 Specdb::NmrOneD 116209 Specdb::NmrOneD 116210 Specdb::NmrOneD 116211 Specdb::NmrOneD 116212 Specdb::NmrOneD 116213 Specdb::NmrOneD 116214 Specdb::NmrOneD 116215 Specdb::NmrOneD 116216 Specdb::NmrOneD 116217 Placenta Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Prostate Tissue Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 C05132 404046 FDB022962 459122 70808 6617