1.0 2018-07-17 17:50:25 UTC 2020-03-13 17:36:55 UTC BMDB0062569 BMDB62569 N-oleoyl glutamine N-Oleoyl glutamine belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Thus, N-oleoyl glutamine is considered to be a fatty amide lipid molecule. N-Oleoyl glutamine is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. (2S)-5-Amino-2-{[(9Z)-octadec-9-enoyl]amino}-5-oxopentanoic acid N-(9Z-Octadecenoyl)-glutamine N-(9Z-Octadecenoyl)-L-glutamine N-[(9Z)-Octadecenoyl]-L-glutamine N-[(9Z)-Octadecenoyl]glutamine N-Oleoylglutamine Oleoylglutamine (2S)-5-Amino-2-{[(9Z)-octadec-9-enoyl]amino}-5-oxopentanoate C23H42N2O4 410.599 410.31445784 (2S)-4-(C-hydroxycarbonimidoyl)-2-{[(9Z)-1-hydroxyoctadec-9-en-1-ylidene]amino}butanoic acid (2S)-4-(C-hydroxycarbonimidoyl)-2-{[(9Z)-1-hydroxyoctadec-9-en-1-ylidene]amino}butanoic acid [H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=N[C@@]([H])(CCC(O)=N)C(O)=O InChI=1S/C23H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26/h9-10,20H,2-8,11-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)/b10-9-/t20-/m0/s1 ZHVSXWCIYWYBQP-QJRAZLAKSA-N belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamine and derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives N-acyl amines N-acyl-L-glutamines Organic oxides Organonitrogen compounds Organopnictogen compounds Primary carboxylic acid amides Secondary carboxylic acid amides Aliphatic acyclic compound Carbonyl group Carboxamide group Carboxylic acid Fatty acyl Fatty amide Glutamine or derivatives Hydrocarbon derivative Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine N-acyl-l-alpha-amino acid N-acyl-l-glutamine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary carboxylic acid amide Secondary carboxylic acid amide Aliphatic acyclic compounds N-acyl amines logp 5.76 ALOGPS logs -5.84 ALOGPS logp 4.01 ChemAxon pka_strongest_acidic -0.44 ChemAxon pka_strongest_basic 12.92 ChemAxon iupac (2S)-4-(C-hydroxycarbonimidoyl)-2-{[(9Z)-1-hydroxyoctadec-9-en-1-ylidene]amino}butanoic acid ChemAxon average_mass 410.599 ChemAxon mono_mass 410.31445784 ChemAxon smiles [H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=N[C@@]([H])(CCC(O)=N)C(O)=O ChemAxon formula C23H42N2O4 ChemAxon inchi InChI=1S/C23H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26/h9-10,20H,2-8,11-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)/b10-9-/t20-/m0/s1 ChemAxon inchikey ZHVSXWCIYWYBQP-QJRAZLAKSA-N ChemAxon polar_surface_area 113.97 ChemAxon refractivity 128.77 ChemAxon polarizability 50.13 ChemAxon rotatable_bond_count 20 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1233043 Specdb::MsMs 1233044 Specdb::MsMs 1233045 Specdb::MsMs 1348555 Specdb::MsMs 1348556 Specdb::MsMs 1348557 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 FDB098395 58827619 52922072 136615 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