1.0 2018-07-17 17:20:27 UTC 2020-03-13 17:34:45 UTC BMDB0062222 BMDB62222 Alanyl-Histidine Alanyl-histidine, also known as a-H dipeptide or ala-his, 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. Alanyl-histidine is possibly soluble (in water) and a very strong basic compound (based on its pKa). Ala-his Alanylhistidine, (D-his-L-ala)-isomer a-H Dipeptide AH dipeptide Alanine histidine dipeptide Alanine-histidine dipeptide Alanylhistidine L-Alanyl-L-histidine C9H14N4O3 226.2325 226.106590334 2-[(2-amino-1-hydroxypropylidene)amino]-3-(1H-imidazol-5-yl)propanoic acid 2-[(2-amino-1-hydroxypropylidene)amino]-3-(3H-imidazol-4-yl)propanoic acid CC(N)C(O)=NC(CC1=CN=CN1)C(O)=O InChI=1S/C9H14N4O3/c1-5(10)8(14)13-7(9(15)16)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16) XZWXFWBHYRFLEF-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 Azacyclic compounds Carbonyl compounds Carboxylic acids 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 Aromatic heteromonocyclic compound Azacycle Azole Carbonyl group Carboxamide group Carboxylic acid 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 -2.87 ALOGPS logs -1.88 ALOGPS logp -4.9 ChemAxon pka_strongest_acidic 3.15 ChemAxon pka_strongest_basic 9.57 ChemAxon iupac 2-[(2-amino-1-hydroxypropylidene)amino]-3-(1H-imidazol-5-yl)propanoic acid ChemAxon average_mass 226.2325 ChemAxon mono_mass 226.106590334 ChemAxon smiles CC(N)C(O)=NC(CC1=CN=CN1)C(O)=O ChemAxon formula C9H14N4O3 ChemAxon inchi InChI=1S/C9H14N4O3/c1-5(10)8(14)13-7(9(15)16)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16) ChemAxon inchikey XZWXFWBHYRFLEF-UHFFFAOYSA-N ChemAxon polar_surface_area 124.59 ChemAxon refractivity 55.88 ChemAxon polarizability 21.77 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 6 ChemAxon donor_count 4 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 10209 Specdb::CMs 40781 Specdb::MsMs 288523 Specdb::MsMs 288524 Specdb::MsMs 288525 Specdb::MsMs 327670 Specdb::MsMs 327671 Specdb::MsMs 327672 Specdb::MsMs 3610549 Specdb::MsMs 3610550 Specdb::MsMs 3610551 Specdb::MsMs 3610552 Specdb::MsMs 3610553 Specdb::MsMs 3610554 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 Milk Commercial milk, by CIL LC-MS Mung D, Li L: Development of Chemical Isotope Labeling LC-MS for Milk Metabolomics: Comprehensive and Quantitative Profiling of the Amine/Phenol Submetabolome. Anal Chem. 2017 Apr 18;89(8):4435-4443. doi: 10.1021/acs.analchem.6b03737. Epub 2017 Mar 28. 28306241 FDB098188 93014 102960 Mung D, Li L: Development of Chemical Isotope Labeling LC-MS for Milk Metabolomics: Comprehensive and Quantitative Profiling of the Amine/Phenol Submetabolome. Anal Chem. 2017 Apr 18;89(8):4435-4443. doi: 10.1021/acs.analchem.6b03737. Epub 2017 Mar 28. 28306241 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