1.0 2020-03-03 19:41:47 UTC 2020-05-11 20:43:04 UTC BMDB0064117 BMDB64117 Tyrosylglycine L-Tyr-gly Tyrosyl-glycine YG L-Tyr-ile L-Tyrosylglycine N-L-Tyrosylglycine N-Tyrosylglycine Tyr-ile Tyrosine glycine dipeptide Tyrosine-glycine dipeptide Y-g dipeptide YG dipeptide C11H14N2O4 238.243 238.095356939 2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetic acid [(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetic acid 673-08-5 N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(O)=O InChI=1S/C11H14N2O4/c12-9(11(17)13-6-10(15)16)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,17)(H,15,16)/t9-/m0/s1 HPYDSVWYXXKHRD-VIFPVBQESA-N belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1-hydroxy-2-unsubstituted benzenoids Alpha amino acid amides Amino acids Amphetamines and derivatives Aralkylamines Carbonyl compounds Carboxylic acid salts Carboxylic acids Fatty amides Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl-alpha amino acids Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Phenylalanine and derivatives Secondary carboxylic acid amides Tyrosine and derivatives 1-hydroxy-2-unsubstituted benzenoid Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Amphetamine or derivatives Aralkylamine Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid salt Fatty acyl Fatty amide Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organic zwitterion Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Phenylalanine or derivatives Primary aliphatic amine Primary amine Secondary carboxylic acid amide Tyrosine or derivatives Aromatic homomonocyclic compounds dipeptide logp -2.32 ALOGPS logs -2.20 ALOGPS logp -2.6 ChemAxon pka_strongest_acidic 3.51 ChemAxon pka_strongest_basic 8.02 ChemAxon iupac 2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetic acid ChemAxon average_mass 238.243 ChemAxon mono_mass 238.095356939 ChemAxon smiles N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(O)=O ChemAxon formula C11H14N2O4 ChemAxon inchi InChI=1S/C11H14N2O4/c12-9(11(17)13-6-10(15)16)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,17)(H,15,16)/t9-/m0/s1 ChemAxon inchikey HPYDSVWYXXKHRD-VIFPVBQESA-N ChemAxon polar_surface_area 112.65 ChemAxon refractivity 59.9 ChemAxon polarizability 23.76 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge 0 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 171978 Specdb::MsMs 2726411 Specdb::MsMs 2726412 Specdb::MsMs 2726413 Specdb::MsMs 2979008 Specdb::MsMs 2979009 Specdb::MsMs 2979010 Specdb::NmrOneD 156810 Specdb::NmrOneD 156811 Specdb::NmrOneD 156812 Specdb::NmrOneD 156813 Specdb::NmrOneD 156814 Specdb::NmrOneD 156815 Specdb::NmrOneD 156816 Specdb::NmrOneD 156817 Specdb::NmrOneD 156818 Specdb::NmrOneD 156819 Specdb::NmrOneD 156820 Specdb::NmrOneD 156821 Specdb::NmrOneD 156822 Specdb::NmrOneD 156823 Specdb::NmrOneD 156824 Specdb::NmrOneD 156825 Specdb::NmrOneD 156826 Specdb::NmrOneD 156827 Specdb::NmrOneD 156828 Specdb::NmrOneD 156829 Liver Metabolomics analysis was performed using GC-MS/LC-MS in multiparous Holstein dairy cows Shahzad K, Lopreiato V, Liang Y, Trevisi E, Osorio JS, Xu C, Loor JJ: Hepatic metabolomics and transcriptomics to study susceptibility to ketosis in response to prepartal nutritional management. J Anim Sci Biotechnol. 2019 Dec 18;10:96. doi: 10.1186/s40104-019-0404-z. eCollection 2019. 31867104 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 FDB112109 5384746 7021853 74990