1.0 2020-05-05 15:49:47 UTC 2020-05-05 18:40:50 UTC BMDB0109680 4-Acetylbutyrate 4-Acetyl-butanoic acid 4-Acetyl-butyric acid 4-Acetylbutyric acid 5-Keto-N-caproic acid 5-Ketocaproic acid 5-Ketohexanoic acid 5-Oxocaproic acid 5-Oxohexanoate delta-Ketocaproic acid delta-Oxocaproic acid gamma-Acetylbutyric acid 4-Acetyl-butanoate 4-Acetyl-butyrate 5-Keto-N-caproate 5-Ketocaproate 5-Ketohexanoate 5-Oxocaproate 5-Oxohexanoic acid delta-Ketocaproate Δ-ketocaproate Δ-ketocaproic acid delta-Oxocaproate Δ-oxocaproate Δ-oxocaproic acid g-Acetylbutyrate g-Acetylbutyric acid gamma-Acetylbutyrate Γ-acetylbutyrate Γ-acetylbutyric acid 4-Acetylbutyrate C6H10O3 130.1418 130.062994186 5-oxohexanoic acid 5-oxohexanoic acid 3128-06-1 CC(=O)CCCC(O)=O InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9) MGTZCLMLSSAXLD-UHFFFAOYSA-N belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids Carboxylic acids Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Ketone Medium-chain fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Aliphatic acyclic compounds 5-oxo monocarboxylic acid Oxo fatty acids Oxo fatty acids medium-chain fatty acid oxo fatty acid straight-chain fatty acid logp 0.05 ALOGPS logs -0.41 ALOGPS logp 0.38 ChemAxon pka_strongest_acidic 4.48 ChemAxon pka_strongest_basic -7.3 ChemAxon iupac 5-oxohexanoic acid ChemAxon average_mass 130.1418 ChemAxon mono_mass 130.062994186 ChemAxon smiles CC(=O)CCCC(O)=O ChemAxon formula C6H10O3 ChemAxon inchi InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9) ChemAxon inchikey MGTZCLMLSSAXLD-UHFFFAOYSA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 31.69 ChemAxon polarizability 13.22 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 3 ChemAxon donor_count 1 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::MsIr 10329 Specdb::MsIr 10330 Specdb::MsIr 10331 Specdb::CMs 33830 Specdb::CMs 48761 Specdb::CMs 156899 Specdb::MsMs 887521 Specdb::MsMs 887522 Specdb::MsMs 887523 Specdb::MsMs 929080 Specdb::MsMs 929081 Specdb::MsMs 929082 Specdb::MsMs 2688572 Specdb::MsMs 2688573 Specdb::MsMs 2688574 Specdb::MsMs 2993000 Specdb::MsMs 2993001 Specdb::MsMs 2993002 Specdb::NmrOneD 65192 Specdb::NmrOneD 65193 Specdb::NmrOneD 65194 Specdb::NmrOneD 65195 Specdb::NmrOneD 65196 Specdb::NmrOneD 65197 Specdb::NmrOneD 65198 Specdb::NmrOneD 65199 Specdb::NmrOneD 65200 Specdb::NmrOneD 65201 Specdb::NmrOneD 65202 Specdb::NmrOneD 65203 Specdb::NmrOneD 65204 Specdb::NmrOneD 65205 Specdb::NmrOneD 65206 Specdb::NmrOneD 65207 Specdb::NmrOneD 65208 Specdb::NmrOneD 65209 Specdb::NmrOneD 65210 Specdb::NmrOneD 65211 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 18407 15888 C02129