1.0 2020-05-05 15:49:46 UTC 2020-05-05 18:39:06 UTC BMDB0109679 N-Acetyl-beta-alanine 3-(Acetylamino)propanoic acid 3-(Acetylamino)propanoate N-Acetyl-b-alanine N-Acetyl-β-alanine 3-(Acetylamino)propionic acid 3-Acetamidopropanoic acid 3-Acetamidopropionic acid Acetyl-beta-alanine Acetyl-β-alanine N-Acetyl-3-aminopropanoic acid N-Acetyl-3-aminopropionic acid N-Acetyl-beta-alanine C5H9NO3 131.1299 131.058243159 3-acetamidopropanoic acid N-acetyl-β-alanine 3025-95-4 CC(=O)NCCC(O)=O InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9) LJLLAWRMBZNPMO-UHFFFAOYSA-N belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acids Carboxylic acids Carbonyl compounds Carboximidic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Aliphatic acyclic compound Carbonyl group Carboximidic acid Carboximidic acid derivative Carboxylic acid Hydrocarbon derivative Monocarboxylic acid or derivatives Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Aliphatic acyclic compounds N-acetyl-amino acid beta-alanine derivative logp -0.74 ALOGPS logs -0.67 ALOGPS logp -1.1 ChemAxon pka_strongest_acidic 4.34 ChemAxon pka_strongest_basic -1.6 ChemAxon iupac 3-acetamidopropanoic acid ChemAxon average_mass 131.1299 ChemAxon mono_mass 131.058243159 ChemAxon smiles CC(=O)NCCC(O)=O ChemAxon formula C5H9NO3 ChemAxon inchi InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9) ChemAxon inchikey LJLLAWRMBZNPMO-UHFFFAOYSA-N ChemAxon polar_surface_area 66.4 ChemAxon refractivity 30.15 ChemAxon polarizability 12.75 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 2 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 Specdb::CMs 34890 Specdb::CMs 48760 Specdb::CMs 136410 Specdb::CMs 144144 Specdb::MsMs 897631 Specdb::MsMs 897632 Specdb::MsMs 897633 Specdb::MsMs 941647 Specdb::MsMs 941648 Specdb::MsMs 941649 Specdb::MsMs 2437330 Specdb::MsMs 2437331 Specdb::MsMs 2437332 Specdb::MsMs 2529090 Specdb::MsMs 2529091 Specdb::MsMs 2529092 Specdb::NmrOneD 65172 Specdb::NmrOneD 65173 Specdb::NmrOneD 65174 Specdb::NmrOneD 65175 Specdb::NmrOneD 65176 Specdb::NmrOneD 65177 Specdb::NmrOneD 65178 Specdb::NmrOneD 65179 Specdb::NmrOneD 65180 Specdb::NmrOneD 65181 Specdb::NmrOneD 65182 Specdb::NmrOneD 65183 Specdb::NmrOneD 65184 Specdb::NmrOneD 65185 Specdb::NmrOneD 65186 Specdb::NmrOneD 65187 Specdb::NmrOneD 65188 Specdb::NmrOneD 65189 Specdb::NmrOneD 65190 Specdb::NmrOneD 65191 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 68881 76406 16682 C01073 CPD-580