1.0 2011-09-21 00:35:00 UTC 2015-07-21 06:57:52 UTC FDB023807 N-Acetylasparagine A human metabolite taken as a putative food compound of mammalian origin [HMDB] AcAsn N-acetylasparagine N2-Acetyl-L-asparagine C6H10N2O4 174.1546 174.064056818 (2S)-3-carbamoyl-2-acetamidopropanoic acid L-asparagine, N -acetyl- 4033-40-3 CC(=O)N[C@@H](CC(N)=O)C(O)=O InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1 HXFOXFJUNFFYMO-BYPYZUCNSA-N belongs to the class of organic compounds known as asparagine and derivatives. Asparagine and derivatives are compounds containing asparagine or a derivative thereof resulting from reaction of asparagine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Asparagine and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Acetamides Carbonyl compounds Carboxylic acids Fatty acids and conjugates Fatty amides Hydrocarbon derivatives Monocarboxylic acids and derivatives N-acyl-L-alpha-amino acids Organic oxides Organonitrogen compounds Organopnictogen compounds Primary carboxylic acid amides Secondary carboxylic acid amides Acetamide Aliphatic acyclic compound Asparagine or derivatives Carbonyl group Carboxamide group Carboxylic acid Fatty acid Fatty acyl Fatty amide Hydrocarbon derivative Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-l-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary carboxylic acid amide Secondary carboxylic acid amide Solid logp -2.20 ALOGPS logs -0.92 ALOGPS solubility 2.08e+01 g/l ALOGPS logp -2.2 ChemAxon pka_strongest_acidic 3.64 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac (2S)-3-carbamoyl-2-acetamidopropanoic acid ChemAxon average_mass 174.1546 ChemAxon mono_mass 174.064056818 ChemAxon smiles CC(=O)N[C@@H](CC(N)=O)C(O)=O ChemAxon formula C6H10N2O4 ChemAxon inchi InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1 ChemAxon inchikey HXFOXFJUNFFYMO-BYPYZUCNSA-N ChemAxon polar_surface_area 109.49 ChemAxon refractivity 37.8 ChemAxon polarizability 15.8 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 2341 Specdb::MsIr 2342 Specdb::MsIr 2343 Specdb::CMs 16485 Specdb::CMs 38939 Specdb::CMs 174849 Specdb::MsMs 302416 Specdb::MsMs 302417 Specdb::MsMs 302418 Specdb::MsMs 345142 Specdb::MsMs 345143 Specdb::MsMs 345144 Specdb::MsMs 451912 Specdb::MsMs 2226376 Specdb::MsMs 2226442 Specdb::MsMs 2228289 Specdb::MsMs 2228354 Specdb::MsMs 2228704 Specdb::MsMs 2230721 Specdb::MsMs 2231187 Specdb::MsMs 2233029 Specdb::MsMs 2233569 Specdb::MsMs 2235347 Specdb::MsMs 2240335 Specdb::MsMs 2241386 Specdb::MsMs 2244489 Specdb::MsMs 2245599 Specdb::MsMs 2246593 Specdb::MsMs 2247718 Specdb::MsMs 2248571 Specdb::MsMs 2249793 Specdb::NmrOneD 61472 Specdb::NmrOneD 61473 Specdb::NmrOneD 61474 Specdb::NmrOneD 61475 Specdb::NmrOneD 61476 Specdb::NmrOneD 61477 Specdb::NmrOneD 61478 Specdb::NmrOneD 61479 Specdb::NmrOneD 61480 Specdb::NmrOneD 61481 Specdb::NmrOneD 61482 Specdb::NmrOneD 61483 Specdb::NmrOneD 61484 Specdb::NmrOneD 61485 Specdb::NmrOneD 61486 Specdb::NmrOneD 61487 Specdb::NmrOneD 61488 Specdb::NmrOneD 61489 Specdb::NmrOneD 61490 Specdb::NmrOneD 61491 HMDB06028 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823 Glycine N-acyltransferase Q6IB77 GLYAT Glycine N-acyltransferase-like protein 1 Q969I3 GLYATL1 Glycine N-acyltransferase-like protein 2 Q8WU03 GLYATL2