1.0 2020-05-05 15:49:34 UTC 2020-05-05 18:40:49 UTC BMDB0109670 L-3-Cyanoalanine L-beta-Cyanoalanine L-b-Cyanoalanine L-β-Cyanoalanine beta-Cyanoalanine 3-Cyanoalanine beta-Cyano-L-alanine 3-Cyanoalanine, (L)-isomer L-3-Cyanoalanine (2S)-2-Amino-3-cyanopropanoic acid (2S)-2-Amino-3-cyanopropionic acid 2-Amino-3-cyanopropanoic acid 2-Amino-3-cyanopropionic acid 3-Cyano-L-alanine L-2-Amino-3-cyanopropanoic acid L-2-Amino-3-cyanopropionic acid β-Cyano-L-alanine β-Cyanoalanine C4H6N2O2 114.1026 114.042927446 (2S)-2-amino-3-cyanopropanoic acid 3-cyanoalanine 6232-19-5 N[C@@H](CC#N)C(O)=O InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 BXRLWGXPSRYJDZ-VKHMYHEASA-N belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids Amino acids Carbonyl compounds Carboxylic acids Fatty acids and conjugates Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives Nitriles Organic oxides Organopnictogen compounds Aliphatic acyclic compound Amine Amino acid Carbonitrile Carbonyl group Carboxylic acid Fatty acid Hydrocarbon derivative L-alpha-amino acid Monocarboxylic acid or derivatives Nitrile Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Aliphatic acyclic compounds cyanoamino acid non-proteinogenic L-alpha-amino acid logp -2.38 ALOGPS logs -0.56 ALOGPS logp -3.4 ChemAxon pka_strongest_acidic 0.23 ChemAxon pka_strongest_basic 7.23 ChemAxon iupac (2S)-2-amino-3-cyanopropanoic acid ChemAxon average_mass 114.1026 ChemAxon mono_mass 114.042927446 ChemAxon smiles N[C@@H](CC#N)C(O)=O ChemAxon formula C4H6N2O2 ChemAxon inchi InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 ChemAxon inchikey BXRLWGXPSRYJDZ-VKHMYHEASA-N ChemAxon polar_surface_area 87.11 ChemAxon refractivity 25.51 ChemAxon polarizability 10.27 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 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::MsIr 9858 Specdb::MsIr 9859 Specdb::MsIr 9860 Specdb::CMs 1076 Specdb::CMs 30024 Specdb::CMs 30721 Specdb::CMs 35530 Specdb::CMs 48109 Specdb::CMs 132114 Specdb::CMs 139848 Specdb::MsMs 28862 Specdb::MsMs 28863 Specdb::MsMs 28864 Specdb::MsMs 35420 Specdb::MsMs 35421 Specdb::MsMs 35422 Specdb::MsMs 1471163 Specdb::MsMs 1471185 Specdb::MsMs 1471321 Specdb::MsMs 1471322 Specdb::MsMs 1471902 Specdb::MsMs 1471903 Specdb::MsMs 1471904 Specdb::MsMs 1471905 Specdb::MsMs 1471906 Specdb::MsMs 1471907 Specdb::MsMs 1471908 Specdb::MsMs 1471909 Specdb::MsMs 1471910 Specdb::MsMs 1471911 Specdb::MsMs 1471912 Specdb::MsMs 1471913 Specdb::MsMs 1471914 Specdb::MsMs 1471915 Specdb::MsMs 1471916 Specdb::NmrOneD 56502 Specdb::NmrOneD 56503 Specdb::NmrOneD 56504 Specdb::NmrOneD 56505 Specdb::NmrOneD 56506 Specdb::NmrOneD 56507 Specdb::NmrOneD 56508 Specdb::NmrOneD 56509 Specdb::NmrOneD 56510 Specdb::NmrOneD 56511 Specdb::NmrOneD 56512 Specdb::NmrOneD 56513 Specdb::NmrOneD 56514 Specdb::NmrOneD 56515 Specdb::NmrOneD 56516 Specdb::NmrOneD 56517 Specdb::NmrOneD 56518 Specdb::NmrOneD 56519 Specdb::NmrOneD 56520 Specdb::NmrOneD 56521 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 439742 388802 16934 FDB030412 C02512 C00001350 CPD-603