1.0 2020-02-10 19:47:55 UTC 2020-04-16 17:52:57 UTC BMDB0063726 BMDB63726 trans-12-Hexadecenoic acid (12E)-Hexadec-12-enoate C16H30O2 254.414 254.224580206 (12E)-hexadec-12-enoic acid (12E)-hexadec-12-enoic acid [H]\C(CCC)=C(\[H])CCCCCCCCCCC(O)=O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-5H,2-3,6-15H2,1H3,(H,17,18)/b5-4+ MAJQLUHZSRVCAT-SNAWJCMRSA-N belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Straight chain fatty acids Unsaturated fatty acids Aliphatic acyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Long-chain fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Straight chain fatty acid Unsaturated fatty acid Aliphatic acyclic compounds logp 6.76 ALOGPS logs -5.76 ALOGPS logp 5.89 ChemAxon pka_strongest_acidic 4.95 ChemAxon iupac (12E)-hexadec-12-enoic acid ChemAxon average_mass 254.414 ChemAxon mono_mass 254.224580206 ChemAxon smiles [H]\C(CCC)=C(\[H])CCCCCCCCCCC(O)=O ChemAxon formula C16H30O2 ChemAxon inchi InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-5H,2-3,6-15H2,1H3,(H,17,18)/b5-4+ ChemAxon inchikey MAJQLUHZSRVCAT-SNAWJCMRSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 78.2 ChemAxon polarizability 33.52 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1262788 Specdb::MsMs 1262789 Specdb::MsMs 1262790 Specdb::MsMs 1377889 Specdb::MsMs 1377890 Specdb::MsMs 1377891 Muscle Samples have been collected from Heifer cows. Osorio MT, Downey G, Moloney AP, Rohrle FT, Luciano G, Schmidt O, Monahan FJ: Beef authentication using dietary markers: chemometric selection and modelling of significant beef biomarkers using concatenated data from multiple analytical methods. Food Chem. 2013 Dec 1;141(3):2795-801. doi: 10.1016/j.foodchem.2013.05.118. Epub 2013 Jun 5. 23871026 10999620