1.0 2016-09-30 22:48:53 UTC 2020-05-11 20:51:19 UTC BMDB0001904 BMDB01904 3-Nitrotyrosine (2S)-2-Amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid L-3-Nitrotyrosine META-nitro-tyrosine (2S)-2-Amino-3-(4-hydroxy-3-nitrophenyl)propanoate 3-Mononitrotyrosine 3-Nitrotyrosine, (DL)-isomer 3-Nitrotyrosine, (L)-isomer Nitrotyrosine Nitro-Tyrosine 5-Nitrotyrosine m-Nitrotyrosine 3-Nitrotyrosine C9H10N2O5 226.1861 226.05897144 (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid nitrotyrosine 621-44-3 N[C@@H](CC1=CC=C(O)C(=C1)[N+]([O-])=O)C(O)=O InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 FBTSQILOGYXGMD-LURJTMIESA-N belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine and derivatives 1-hydroxy-2-unsubstituted benzenoids Amino acids Amphetamines and derivatives Aralkylamines Carbonyl compounds Carboxylic acids Hydrocarbon derivatives L-alpha-amino acids Monoalkylamines Monocarboxylic acids and derivatives Nitroaromatic compounds Nitrobenzenes Nitrophenols Organic oxides Organic oxoazanium compounds Organic zwitterions Organopnictogen compounds Phenylalanine and derivatives Phenylpropanoic acids Propargyl-type 1,3-dipolar organic compounds 1-hydroxy-2-unsubstituted benzenoid 3-phenylpropanoic-acid Allyl-type 1,3-dipolar organic compound Alpha-amino acid Amine Amino acid Amphetamine or derivatives Aralkylamine Aromatic homomonocyclic compound Benzenoid C-nitro compound Carbonyl group Carboxylic acid Hydrocarbon derivative L-alpha-amino acid Monocarboxylic acid or derivatives Monocyclic benzene moiety Nitroaromatic compound Nitrobenzene Nitrophenol Organic 1,3-dipolar compound Organic nitro compound Organic nitrogen compound Organic oxide Organic oxoazanium Organic oxygen compound Organic zwitterion Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Phenylalanine or derivatives Primary aliphatic amine Primary amine Propargyl-type 1,3-dipolar organic compound Tyrosine or derivatives Aromatic homomonocyclic compounds 3-nitrotyrosine L-tyrosine derivative non-proteinogenic L-alpha-amino acid Solid logp -2.07 ALOGPS logs -2.18 ALOGPS logp -1.6 ChemAxon pka_strongest_acidic 1.1 ChemAxon pka_strongest_basic 9.46 ChemAxon iupac (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid ChemAxon average_mass 226.1861 ChemAxon mono_mass 226.05897144 ChemAxon smiles N[C@@H](CC1=CC=C(O)C(=C1)[N+]([O-])=O)C(O)=O ChemAxon formula C9H10N2O5 ChemAxon inchi InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 ChemAxon inchikey FBTSQILOGYXGMD-LURJTMIESA-N ChemAxon polar_surface_area 126.69 ChemAxon refractivity 53.42 ChemAxon polarizability 20.55 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 3 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::NmrTwoD 1733 Specdb::CMs 1889 Specdb::CMs 7998 Specdb::CMs 31373 Specdb::CMs 38180 Specdb::CMs 155759 Specdb::MsMs 1822 Specdb::MsMs 1823 Specdb::MsMs 1824 Specdb::MsMs 257157 Specdb::MsMs 257158 Specdb::MsMs 257159 Specdb::MsMs 277095 Specdb::MsMs 277096 Specdb::MsMs 277097 Specdb::MsMs 440092 Specdb::MsMs 2226266 Specdb::MsMs 2228459 Specdb::MsMs 2228663 Specdb::MsMs 2230764 Specdb::MsMs 2230974 Specdb::MsMs 2233243 Specdb::MsMs 2233295 Specdb::MsMs 2235609 Specdb::MsMs 2236313 Specdb::MsMs 2237050 Specdb::MsMs 2238483 Specdb::MsMs 2239118 Specdb::MsMs 2240573 Specdb::MsMs 2241113 Specdb::MsMs 2242641 Specdb::NmrOneD 1793 Specdb::NmrOneD 148580 Specdb::NmrOneD 148581 Specdb::NmrOneD 148582 Specdb::NmrOneD 148583 Specdb::NmrOneD 148584 Specdb::NmrOneD 148585 Specdb::NmrOneD 148586 Specdb::NmrOneD 148587 Specdb::NmrOneD 148588 Specdb::NmrOneD 148589 Specdb::NmrOneD 148590 Specdb::NmrOneD 148591 Specdb::NmrOneD 148592 Specdb::NmrOneD 148593 Specdb::NmrOneD 148594 Specdb::NmrOneD 148595 Specdb::NmrOneD 148596 Specdb::NmrOneD 148597 Specdb::NmrOneD 148598 Specdb::NmrOneD 148599 Brain 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 Epidermis 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 Fibroblasts 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 Neuron 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 DB03867 FDB022731 65124 58633 44454 Nitrotyrosine 6383