1.0 2019-08-26 17:00:08 UTC 2019-11-26 03:24:12 UTC FDB093491 glutamine betaine C27H30O15 594.522 594.158470266 4-(C-hydroxycarbonimidoyl)-2-(trimethylazaniumyl)butanoate 4-(C-hydroxycarbonimidoyl)-2-(trimethylammonio)butanoate CC1O[C@@H](OC2=C(OC3=CC(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@H](O)C(O)[C@H]1O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)42-25-19(33)16-13(30)6-12(39-27-23(37)21(35)18(32)15(8-28)41-27)7-14(16)40-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9?,15?,17-,18+,20?,21-,22-,23?,26-,27+/m0/s1 MBLYALXOUBKFNE-QBEDIBAASA-N belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Alpha amino acids Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Amines Carbonyl compounds Carboximidic acids Carboxylic acid salts Carboxylic acids Fatty acids and conjugates Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Tetraalkylammonium salts Aliphatic acyclic compound Alpha-amino acid Amine Carbonyl group Carboximidic acid Carboximidic acid derivative Carboxylic acid Carboxylic acid salt Fatty acid Hydrocarbon derivative Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organic zwitterion Organonitrogen compound Organooxygen compound Organopnictogen compound Quaternary ammonium salt Tetraalkylammonium salt logp -1.95 ALOGPS logs -3.12 ALOGPS solubility 1.82e-01 g/l ALOGPS logp -6.8 ChemAxon pka_strongest_acidic -0.6 ChemAxon pka_strongest_basic 12.83 ChemAxon iupac 4-(C-hydroxycarbonimidoyl)-2-(trimethylazaniumyl)butanoate ChemAxon average_mass 594.522 ChemAxon mono_mass 594.158470266 ChemAxon smiles CC1O[C@@H](OC2=C(OC3=CC(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@H](O)C(O)[C@H]1O ChemAxon formula C27H30O15 ChemAxon inchi InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)42-25-19(33)16-13(30)6-12(39-27-23(37)21(35)18(32)15(8-28)41-27)7-14(16)40-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9?,15?,17-,18+,20?,21-,22-,23?,26-,27+/m0/s1 ChemAxon inchikey MBLYALXOUBKFNE-QBEDIBAASA-N ChemAxon polar_surface_area 84.21 ChemAxon refractivity 80.87 ChemAxon polarizability 19.48 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Amaranth Type 1 specific Amaranthus 3564 Annual wild rice Type 1 specific Zizania aquatica 75727 Barley Type 1 specific Hordeum vulgare 4513 Breakfast cereal Type 2 specific Bulgur Type 2 specific Cereals and cereal products Unknown generic Common buckwheat Type 1 specific Fagopyrum esculentum 3617 Common wheat Type 1 specific Triticum aestivum 4565 Corn Type 1 specific Zea mays 4577 Flour Type 2 specific Hard wheat Type 1 specific Triticum durum 4567 Millet Type 1 specific Panicum miliaceum 4540 Oat Type 1 specific Avena sativa 4498 Oriental wheat Type 1 specific Triticum turanicum 376534 Quinoa Type 1 specific Chenopodium quinoa 63459 Red rice Type 1 specific Oryza rufipogon 4529 Rice Type 1 specific Oryza sativa 4530 Rye Type 1 specific Secale cereale 4550 Sorghum Type 1 specific Sorghum bicolor 4558 Soy bean Type 1 specific Glycine max 3847 Spelt Type 1 specific Triticum spelta 58933 Tartary buckwheat Type 1 specific Fagopyrum tataricum 62330 Teff Type 1 specific Eragrostis tef 110835 Triticale Type 1 specific X Triticosecale rimpaui Wheat Type 1 specific Triticum 4564 Wild rice Type 1 specific Zizania 15949