1.0 2018-07-17 17:48:37 UTC 2020-03-13 17:36:46 UTC BMDB0062552 BMDB62552 Asn-Arg-Ala-Ile Asn-arg-ala-ile belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Asn-arg-ala-ile is possibly soluble (in water) and a very strong basic compound (based on its pKa). 2-({2-[(2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxypropylidene}amino)-3-methylpentanoate C19H36N8O6 472.547 472.275780911 2-({2-[(2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxypropylidene}amino)-3-methylpentanoic acid 2-({2-[(2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxypropylidene}amino)-3-methylpentanoic acid CCC(C)C(N=C(O)C(C)N=C(O)C(CCCNC(N)=N)N=C(O)C(N)CC(O)=N)C(O)=O InChI=1S/C19H36N8O6/c1-4-9(2)14(18(32)33)27-15(29)10(3)25-17(31)12(6-5-7-24-19(22)23)26-16(30)11(20)8-13(21)28/h9-12,14H,4-8,20H2,1-3H3,(H2,21,28)(H,25,31)(H,26,30)(H,27,29)(H,32,33)(H4,22,23,24) SVSBLOSMLPLILN-UHFFFAOYSA-N belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides Alanine and derivatives Alpha amino acid amides Amino acids Asparagine and derivatives Carbonyl compounds Carboximidamides Carboxylic acids Guanidines Hydrocarbon derivatives Isoleucine and derivatives Methyl-branched fatty acids Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Secondary carboxylic acid amides Alanine or derivatives Aliphatic acyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Asparagine or derivatives Branched fatty acid Carbonyl group Carboxamide group Carboximidamide Carboxylic acid Fatty acid Fatty acyl Fatty amide Guanidine Hydrocarbon derivative Isoleucine or derivatives Methyl-branched fatty acid Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine N-substituted-alpha-amino acid Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Primary carboxylic acid amide Propargyl-type 1,3-dipolar organic compound Secondary carboxylic acid amide Aliphatic acyclic compounds logp -1.93 ALOGPS logs -3.52 ALOGPS logp -6.8 ChemAxon pka_strongest_acidic -1.1 ChemAxon pka_strongest_basic 12.93 ChemAxon iupac 2-({2-[(2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxypropylidene}amino)-3-methylpentanoic acid ChemAxon average_mass 472.547 ChemAxon mono_mass 472.275780911 ChemAxon smiles CCC(C)C(N=C(O)C(C)N=C(O)C(CCCNC(N)=N)N=C(O)C(N)CC(O)=N)C(O)=O ChemAxon formula C19H36N8O6 ChemAxon inchi InChI=1S/C19H36N8O6/c1-4-9(2)14(18(32)33)27-15(29)10(3)25-17(31)12(6-5-7-24-19(22)23)26-16(30)11(20)8-13(21)28/h9-12,14H,4-8,20H2,1-3H3,(H2,21,28)(H,25,31)(H,26,30)(H,27,29)(H,32,33)(H4,22,23,24) ChemAxon inchikey SVSBLOSMLPLILN-UHFFFAOYSA-N ChemAxon polar_surface_area 267.07 ChemAxon refractivity 139.77 ChemAxon polarizability 49.19 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 14 ChemAxon donor_count 10 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1316956 Specdb::MsMs 1316957 Specdb::MsMs 1316958 Specdb::MsMs 1431412 Specdb::MsMs 1431413 Specdb::MsMs 1431414 Specdb::MsMs 3610666 Specdb::MsMs 3610667 Specdb::MsMs 3610668 Specdb::MsMs 3610669 Specdb::MsMs 3610670 Specdb::MsMs 3610671 Milk Raw milk, by UPLC-Q-TOF MS E Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. 28342601 FDB098379 16592444 22652485 Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. 28342601