1.0 2018-10-19 17:24:33 UTC 2020-03-13 17:46:25 UTC BMDB0063627 BMDB63627 Histidinyl-Alanine Histidinyl-Alanine is a dipeptide composed of histidine and alanine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite. 2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}propanoate H-a Dipeptide HA dipeptide His-ala Histidine alanine dipeptide Histidine-alanine dipeptide Histidinylalanine L-Histidinyl-L-alanine Histidinoalanine Histidylalanine Histidinoalanine, (beta)-isomer N-(2-amino-2-Carboxyethyl)histidine C9H14N4O3 226.2325 226.106590334 2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}propanoic acid 2-{[2-amino-1-hydroxy-3-(3H-imidazol-4-yl)propylidene]amino}propanoic acid CC(N=C(O)C(N)CC1=CN=CN1)C(O)=O InChI=1S/C9H14N4O3/c1-5(9(15)16)13-8(14)7(10)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16) FRJIAZKQGSCKPQ-UHFFFAOYSA-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 Alanine and derivatives Alpha amino acid amides Amino acids Aralkylamines Azacyclic compounds Carbonyl compounds Carboxylic acids Fatty amides Heteroaromatic compounds Histidine and derivatives Hydrocarbon derivatives Imidazolyl carboxylic acids and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Alanine or derivatives Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Aralkylamine Aromatic heteromonocyclic compound Azacycle Azole Carbonyl group Carboxamide group Carboxylic acid Fatty acyl Fatty amide Heteroaromatic compound Histidine or derivatives Hydrocarbon derivative Imidazole Imidazolyl carboxylic acid derivative Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Secondary carboxylic acid amide Aromatic heteromonocyclic compounds logp -2.83 ALOGPS logs -1.89 ALOGPS logp -4.9 ChemAxon pka_strongest_acidic 3.07 ChemAxon pka_strongest_basic 9.53 ChemAxon iupac 2-{[2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}propanoic acid ChemAxon average_mass 226.2325 ChemAxon mono_mass 226.106590334 ChemAxon smiles CC(N=C(O)C(N)CC1=CN=CN1)C(O)=O ChemAxon formula C9H14N4O3 ChemAxon inchi InChI=1S/C9H14N4O3/c1-5(9(15)16)13-8(14)7(10)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16) ChemAxon inchikey FRJIAZKQGSCKPQ-UHFFFAOYSA-N ChemAxon polar_surface_area 124.59 ChemAxon refractivity 55.88 ChemAxon polarizability 22.37 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 6 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 25009 Specdb::CMs 40932 Specdb::MsMs 321418 Specdb::MsMs 321419 Specdb::MsMs 321420 Specdb::MsMs 369052 Specdb::MsMs 369053 Specdb::MsMs 369054 Specdb::MsMs 3610792 Specdb::MsMs 3610793 Specdb::MsMs 3610794 Specdb::MsMs 3610795 Specdb::MsMs 3610796 Specdb::MsMs 3610797 Milk Commercial whole milk with 3.25% fat Mung D, Li L: Applying quantitative metabolomics based on chemical isotope labeling LC-MS for detecting potential milk adulterant in human milk. Anal Chim Acta. 2018 Feb 25;1001:78-85. doi: 10.1016/j.aca.2017.11.019. Epub 2017 Nov 14. 29291809 FDB098411 312232 351667 Mung D, Li L: Applying quantitative metabolomics based on chemical isotope labeling LC-MS for detecting potential milk adulterant in human milk. Anal Chim Acta. 2018 Feb 25;1001:78-85. doi: 10.1016/j.aca.2017.11.019. Epub 2017 Nov 14. 29291809