1.0 2018-07-17 17:48:27 UTC 2020-03-13 17:36:45 UTC BMDB0062550 BMDB62550 Arg-Arg-Arg Arg-arg-arg 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. Arg-arg-arg is possibly soluble (in water) and a very strong basic compound (based on its pKa). (2S)-2-[[(2S)-2-[[(2S)-2-Amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoate C18H38N12O4 486.582 486.313897752 2-({2-[(2-amino-5-carbamimidamido-1-hydroxypentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-5-carbamimidamidopentanoic acid 2-({2-[(2-amino-5-carbamimidamido-1-hydroxypentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-5-carbamimidamidopentanoic acid NC(CCCNC(N)=N)C(O)=NC(CCCNC(N)=N)C(O)=NC(CCCNC(N)=N)C(O)=O InChI=1S/C18H38N12O4/c19-10(4-1-7-26-16(20)21)13(31)29-11(5-2-8-27-17(22)23)14(32)30-12(15(33)34)6-3-9-28-18(24)25/h10-12H,1-9,19H2,(H,29,31)(H,30,32)(H,33,34)(H4,20,21,26)(H4,22,23,27)(H4,24,25,28) XPSGESXVBSQZPL-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 Alpha amino acid amides Amino acids Carbonyl compounds Carboximidamides Carboxylic acids Fatty acids and conjugates Guanidines Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Secondary carboxylic acid amides Aliphatic acyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Carbonyl group Carboxamide group Carboximidamide Carboxylic acid Fatty acid Fatty acyl Fatty amide Guanidine Hydrocarbon derivative 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 Propargyl-type 1,3-dipolar organic compound Secondary carboxylic acid amide Aliphatic acyclic compounds logp -3.47 ALOGPS logs -3.53 ALOGPS logp -7.7 ChemAxon pka_strongest_acidic 3.17 ChemAxon pka_strongest_basic 12.51 ChemAxon iupac 2-({2-[(2-amino-5-carbamimidamido-1-hydroxypentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-5-carbamimidamidopentanoic acid ChemAxon average_mass 486.582 ChemAxon mono_mass 486.313897752 ChemAxon smiles NC(CCCNC(N)=N)C(O)=NC(CCCNC(N)=N)C(O)=NC(CCCNC(N)=N)C(O)=O ChemAxon formula C18H38N12O4 ChemAxon inchi InChI=1S/C18H38N12O4/c19-10(4-1-7-26-16(20)21)13(31)29-11(5-2-8-27-17(22)23)14(32)30-12(15(33)34)6-3-9-28-18(24)25/h10-12H,1-9,19H2,(H,29,31)(H,30,32)(H,33,34)(H4,20,21,26)(H4,22,23,27)(H4,24,25,28) ChemAxon inchikey XPSGESXVBSQZPL-UHFFFAOYSA-N ChemAxon polar_surface_area 314.2 ChemAxon refractivity 156.41 ChemAxon polarizability 51.65 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 16 ChemAxon donor_count 13 ChemAxon physiological_charge 3 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 1287892 Specdb::MsMs 1287893 Specdb::MsMs 1287894 Specdb::MsMs 1402666 Specdb::MsMs 1402667 Specdb::MsMs 1402668 Specdb::NmrOneD 244768 Specdb::NmrOneD 244769 Specdb::NmrOneD 244770 Specdb::NmrOneD 244771 Specdb::NmrOneD 244772 Specdb::NmrOneD 244773 Specdb::NmrOneD 244774 Specdb::NmrOneD 244775 Specdb::NmrOneD 244776 Specdb::NmrOneD 244777 Specdb::NmrOneD 244778 Specdb::NmrOneD 244779 Specdb::NmrOneD 244780 Specdb::NmrOneD 244781 Specdb::NmrOneD 244782 Specdb::NmrOneD 244783 Specdb::NmrOneD 244784 Specdb::NmrOneD 244785 Specdb::NmrOneD 244786 Specdb::NmrOneD 244787 Specdb::CMs 115679 Specdb::CMs 130125 Specdb::CMs 1002218 Specdb::CMs 1002219 Specdb::CMs 1002220 Specdb::CMs 1002221 Specdb::CMs 1002222 Specdb::CMs 1002223 Specdb::CMs 1002224 Specdb::CMs 1002225 Specdb::CMs 1002226 Specdb::CMs 1002227 Specdb::CMs 1002228 Specdb::CMs 1002229 Specdb::CMs 1002230 Specdb::CMs 1002231 Specdb::CMs 1002232 Specdb::CMs 1002233 Specdb::CMs 1002234 Specdb::CMs 1002235 Specdb::CMs 1002236 Specdb::CMs 1002237 Specdb::CMs 1002238 Specdb::CMs 1002239 Specdb::CMs 1002240 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 FDB098377 3821886 4631411 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