1.0 2016-09-30 22:32:57 UTC 2020-05-11 20:50:32 UTC BMDB0000569 BMDB00569 Deoxypyridinoline 4-(2-Amino-2-carboxyethyl)-1-(5-amino-5-carboxypentyl)-3-(3-amino-3-carboxypropyl)-5-hydroxy-pyridinium inner salt stereoisomer Deoxipyridinoline Deoxy-pyridinoline Deoxypiridinoline Deoxypirydynoline Deoxypyridinolone Deoxypyridoline Desoxypyridinoline Lysylpyridinoline N-(5-Amino-5-carboxypentyl)-3-hydroxy-4-(2-amino-2-carboxyethyl)-5-(3-amino-3-carboxypropyl)pyridine C18H28N4O7 412.4375 412.19579927 4-[(2S)-2-amino-2-carboxyethyl]-3-[(3S)-3-amino-3-carboxypropyl]-1-[(5S)-5-amino-5-carboxypentyl]-5-hydroxypyridin-1-ium 4-[(2S)-2-amino-2-carboxyethyl]-3-[(3S)-3-amino-3-carboxypropyl]-1-[(5S)-5-amino-5-carboxypentyl]-5-hydroxypyridin-1-ium 83462-55-9 N[C@@H](CCCC[N+]1=CC(CC[C@H](N)C([O-])=O)=C(C[C@H](N)C(O)=O)C(O)=C1)C(O)=O InChI=1S/C18H28N4O7/c19-12(16(24)25)3-1-2-6-22-8-10(4-5-13(20)17(26)27)11(15(23)9-22)7-14(21)18(28)29/h8-9,12-14H,1-7,19-21H2,(H3-,23,24,25,26,27,28,29)/t12-,13-,14-/m0/s1 ZAHDXEIQWWLQQL-IHRRRGAJSA-N belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids Amino acids Aralkylamines Azacyclic compounds Carbonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organic zwitterions Organopnictogen compounds Pyridinium derivatives Pyridinolates Tricarboxylic acids and derivatives Amine Amino acid Aralkylamine Aromatic heteromonocyclic compound Azacycle Carbonyl group Carboxylic acid Heteroaromatic compound Hydrocarbon derivative L-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organic zwitterion Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Pyridine Pyridinium Pyridinolate Tricarboxylic acid or derivatives Aromatic heteromonocyclic compounds Solid logp -4.14 ALOGPS logs -3.50 ALOGPS logp -12 ChemAxon pka_strongest_acidic 0.83 ChemAxon pka_strongest_basic 9.9 ChemAxon iupac 4-[(2S)-2-amino-2-carboxyethyl]-3-[(3S)-3-amino-3-carboxypropyl]-1-[(5S)-5-amino-5-carboxypentyl]-5-hydroxypyridin-1-ium ChemAxon average_mass 412.4375 ChemAxon mono_mass 412.19579927 ChemAxon smiles N[C@@H](CCCC[N+]1=CC(CC[C@H](N)C([O-])=O)=C(C[C@H](N)C(O)=O)C(O)=C1)C(O)=O ChemAxon formula C18H28N4O7 ChemAxon inchi InChI=1S/C18H28N4O7/c19-12(16(24)25)3-1-2-6-22-8-10(4-5-13(20)17(26)27)11(15(23)9-22)7-14(21)18(28)29/h8-9,12-14H,1-7,19-21H2,(H3-,23,24,25,26,27,28,29)/t12-,13-,14-/m0/s1 ChemAxon inchikey ZAHDXEIQWWLQQL-IHRRRGAJSA-N ChemAxon polar_surface_area 216.9 ChemAxon refractivity 113.48 ChemAxon polarizability 42.08 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 19096 Specdb::CMs 37629 Specdb::CMs 157010 Specdb::CMs 1066213 Specdb::CMs 1066215 Specdb::CMs 1066217 Specdb::CMs 1066218 Specdb::CMs 1066220 Specdb::CMs 1066222 Specdb::CMs 1066224 Specdb::CMs 1066226 Specdb::CMs 1066228 Specdb::CMs 1066230 Specdb::CMs 1066232 Specdb::CMs 1066233 Specdb::CMs 1066235 Specdb::CMs 1066237 Specdb::CMs 1066239 Specdb::CMs 1066241 Specdb::CMs 1066243 Specdb::CMs 1066244 Specdb::CMs 1066245 Specdb::CMs 1066247 Specdb::CMs 1066249 Specdb::CMs 1066251 Specdb::MsMs 81084 Specdb::MsMs 81085 Specdb::MsMs 81086 Specdb::MsMs 142116 Specdb::MsMs 142117 Specdb::MsMs 142118 Specdb::MsMs 2704403 Specdb::MsMs 2704404 Specdb::MsMs 2704405 Specdb::MsMs 3003765 Specdb::MsMs 3003766 Specdb::MsMs 3003767 Specdb::NmrOneD 144410 Specdb::NmrOneD 144411 Specdb::NmrOneD 144412 Specdb::NmrOneD 144413 Specdb::NmrOneD 144414 Specdb::NmrOneD 144415 Specdb::NmrOneD 144416 Specdb::NmrOneD 144417 Specdb::NmrOneD 144418 Specdb::NmrOneD 144419 Specdb::NmrOneD 144420 Specdb::NmrOneD 144421 Specdb::NmrOneD 144422 Specdb::NmrOneD 144423 Specdb::NmrOneD 144424 Specdb::NmrOneD 144425 Specdb::NmrOneD 144426 Specdb::NmrOneD 144427 Specdb::NmrOneD 144428 Specdb::NmrOneD 144429 Kidney 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 Platelet 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 Skeletal Muscle 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 FDB013750 9479456 11304480 89510 Deoxypyridinoline 5552 Hatch, Robert P. Method for the synthesis of deoxypyridinoline. U.S. (1998), 7 pp.