1.0 2020-05-06 19:44:27 UTC 2020-05-07 14:45:25 UTC BMDB0109733 Hydantoin, 5-(4-hydroxybutyl)-1 5-delta-Hydroxybutylhydantoin 5-Δ-hydroxybutylhydantoin C7H12N2O3 172.1818 172.08479226 5-(4-hydroxybutyl)imidazolidine-2,4-dione 5-(4-hydroxybutyl)imidazolidine-2,4-dione 5458-06-0 OCCCCC1NC(=O)NC1=O InChI=1S/C7H12N2O3/c10-4-2-1-3-5-6(11)9-7(12)8-5/h5,10H,1-4H2,(H2,8,9,11,12) SQKDMDCPJJTKKB-UHFFFAOYSA-N belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4. Organic compounds Organoheterocyclic compounds Azolidines Imidazolidines Hydantoins 5-monosubstituted hydantoins Alpha amino acids and derivatives Azacyclic compounds Carbonyl compounds Dicarboximides Hydrocarbon derivatives N-acyl ureas Organic oxides Organonitrogen compounds Organopnictogen compounds Primary alcohols 5-monosubstituted hydantoin Alcohol Aliphatic heteromonocyclic compound Alpha-amino acid or derivatives Azacycle Carbonic acid derivative Carbonyl group Carboxylic acid derivative Dicarboximide Hydantoin Hydrocarbon derivative N-acyl urea Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary alcohol Urea Ureide Aliphatic heteromonocyclic compounds logp -0.73 ALOGPS logs -1.27 ALOGPS logp -0.91 ChemAxon pka_strongest_acidic 8.94 ChemAxon pka_strongest_basic -2 ChemAxon iupac 5-(4-hydroxybutyl)imidazolidine-2,4-dione ChemAxon average_mass 172.1818 ChemAxon mono_mass 172.08479226 ChemAxon smiles OCCCCC1NC(=O)NC1=O ChemAxon formula C7H12N2O3 ChemAxon inchi InChI=1S/C7H12N2O3/c10-4-2-1-3-5-6(11)9-7(12)8-5/h5,10H,1-4H2,(H2,8,9,11,12) ChemAxon inchikey SQKDMDCPJJTKKB-UHFFFAOYSA-N ChemAxon polar_surface_area 78.43 ChemAxon refractivity 41.19 ChemAxon polarizability 17.19 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 3 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 1640 Specdb::CMs 1693 Liver 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 95514 143267