1.0 2020-05-06 19:42:50 UTC 2020-05-07 14:45:11 UTC BMDB0109705 3-Methylamino-1,2-propanediol C4H11NO2 105.137 105.078978598 3-(methylamino)propane-1,2-diol 3-(methylamino)propane-1,2-diol CNCC(O)CO InChI=1S/C4H11NO2/c1-5-2-4(7)3-6/h4-7H,2-3H2,1H3 WOMTYMDHLQTCHY-UHFFFAOYSA-N belongs to the class of organic compounds known as 1,3-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C3 atom. Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines 1,3-aminoalcohols 1,2-aminoalcohols 1,2-diols Dialkylamines Hydrocarbon derivatives Organopnictogen compounds Primary alcohols Secondary alcohols 1,2-aminoalcohol 1,2-diol 1,3-aminoalcohol Alcohol Aliphatic acyclic compound Hydrocarbon derivative Organic oxygen compound Organooxygen compound Organopnictogen compound Primary alcohol Secondary alcohol Secondary aliphatic amine Secondary amine Aliphatic acyclic compounds logp -1.35 ALOGPS logs 0.85 ALOGPS logp -1.5 ChemAxon pka_strongest_acidic 14.01 ChemAxon pka_strongest_basic 9.4 ChemAxon iupac 3-(methylamino)propane-1,2-diol ChemAxon average_mass 105.137 ChemAxon mono_mass 105.078978598 ChemAxon smiles CNCC(O)CO ChemAxon formula C4H11NO2 ChemAxon inchi InChI=1S/C4H11NO2/c1-5-2-4(7)3-6/h4-7H,2-3H2,1H3 ChemAxon inchikey WOMTYMDHLQTCHY-UHFFFAOYSA-N ChemAxon polar_surface_area 52.49 ChemAxon refractivity 26.95 ChemAxon polarizability 11.43 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 3 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 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 Mammary Gland 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 2015878 2734122