1.0 2011-09-21 00:22:53 UTC 2015-07-21 06:57:27 UTC FDB022987 N-Acetylcystathionine N-Acetylcystathionine is an amino-acid. It is found in the urine of patients with cystathioninuria which is an autosomal recessive phenotype with abnormal accumulcation of plasma cystathionine, leading to increased urinary excretion (PMID: 1793738) [HMDB] N-monoacetylcystathionine Nac-cysta S-(2-(acetylamino)-2-carboxyethyl)-L-Homocysteine S-(L-2-(Acetylamino)-2-carboxyethyl)-L-homocysteine C9H16N2O5S 264.299 264.077992322 (2S)-2-amino-4-[(2-carboxy-2-acetamidoethyl)sulfanyl]butanoic acid (2S)-2-amino-4-[(2-carboxy-2-acetamidoethyl)sulfanyl]butanoic acid 20619-80-1 CC(=O)NC(CSCC[C@H](N)C(O)=O)C(O)=O InChI=1S/C9H16N2O5S/c1-5(12)11-7(9(15)16)4-17-3-2-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t6-,7?/m0/s1 QWACVTVBTRSCRL-PKPIPKONSA-N belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-acyl-alpha amino acids Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic acyclic compounds Acetamides Amino acids Carbonyl compounds Carboxylic acids Cysteine and derivatives Dialkylthioethers Dicarboxylic acids and derivatives Hydrocarbon derivatives L-alpha-amino acids Monoalkylamines Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Sulfenyl compounds Thia fatty acids Acetamide Aliphatic acyclic compound Alpha-amino acid Amine Amino acid Carbonyl group Carboxamide group Carboxylic acid Cysteine or derivatives Dialkylthioether Dicarboxylic acid or derivatives Fatty acid Fatty acyl Hydrocarbon derivative L-alpha-amino acid N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Primary aliphatic amine Primary amine Secondary carboxylic acid amide Sulfenyl compound Thia fatty acid Thioether Solid logp -2.96 ALOGPS logs -1.87 ALOGPS solubility 3.53e+00 g/l ALOGPS logp -3.8 ChemAxon pka_strongest_acidic 1.78 ChemAxon pka_strongest_basic 9.5 ChemAxon iupac (2S)-2-amino-4-[(2-carboxy-2-acetamidoethyl)sulfanyl]butanoic acid ChemAxon average_mass 264.299 ChemAxon mono_mass 264.077992322 ChemAxon smiles CC(=O)NC(CSCC[C@H](N)C(O)=O)C(O)=O ChemAxon formula C9H16N2O5S ChemAxon inchi InChI=1S/C9H16N2O5S/c1-5(12)11-7(9(15)16)4-17-3-2-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t6-,7?/m0/s1 ChemAxon inchikey QWACVTVBTRSCRL-PKPIPKONSA-N ChemAxon polar_surface_area 129.72 ChemAxon refractivity 61.01 ChemAxon polarizability 26.06 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21832 Specdb::CMs 38402 Specdb::CMs 171101 Specdb::NmrOneD 122398 Specdb::NmrOneD 122399 Specdb::NmrOneD 122400 Specdb::NmrOneD 122401 Specdb::NmrOneD 122402 Specdb::NmrOneD 122403 Specdb::NmrOneD 122404 Specdb::NmrOneD 122405 Specdb::NmrOneD 122406 Specdb::NmrOneD 122407 Specdb::NmrOneD 122408 Specdb::NmrOneD 122409 Specdb::NmrOneD 122410 Specdb::NmrOneD 122411 Specdb::NmrOneD 122412 Specdb::NmrOneD 122413 Specdb::NmrOneD 122414 Specdb::NmrOneD 122415 Specdb::NmrOneD 122416 Specdb::NmrOneD 122417 Specdb::MsMs 43062 Specdb::MsMs 43063 Specdb::MsMs 43064 Specdb::MsMs 177540 Specdb::MsMs 177541 Specdb::MsMs 177542 Specdb::MsMs 2742643 Specdb::MsMs 2742644 Specdb::MsMs 2742645 Specdb::MsMs 2940098 Specdb::MsMs 2940099 Specdb::MsMs 2940100 HMDB02381 #<Reference:0x000055ce306550f0> #<Reference:0x000055ce30654f38> 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