1.0 2018-06-25 21:51:34 UTC 2020-03-13 17:33:46 UTC BMDB0062112 BMDB62112 trans-5-Octadecenoic acid trans-5-Octadecenoic acid 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. trans-5-Octadecenoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Thalictrate Octadecenoic acid 5-Octadecenoic acid trans-5-Octadecenoate C18H34O2 282.468 282.255880335 (5E)-octadec-5-enoic acid 5-octadecylenic acid [H]\C(CCCCCCCCCCCC)=C(\[H])CCCC(O)=O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h13-14H,2-12,15-17H2,1H3,(H,19,20)/b14-13+ AQWHMKSIVLSRNY-BUHFOSPRSA-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 Unsaturated fatty acids logp 7.75 ALOGPS logs -6.40 ALOGPS logp 6.78 ChemAxon pka_strongest_acidic 4.89 ChemAxon iupac (5E)-octadec-5-enoic acid ChemAxon average_mass 282.468 ChemAxon mono_mass 282.255880335 ChemAxon smiles [H]\C(CCCCCCCCCCCC)=C(\[H])CCCC(O)=O ChemAxon formula C18H34O2 ChemAxon inchi InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h13-14H,2-12,15-17H2,1H3,(H,19,20)/b14-13+ ChemAxon inchikey AQWHMKSIVLSRNY-BUHFOSPRSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 87.4 ChemAxon polarizability 37.68 ChemAxon rotatable_bond_count 15 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 1298755 Specdb::MsMs 1298756 Specdb::MsMs 1298757 Specdb::MsMs 1413361 Specdb::MsMs 1413362 Specdb::MsMs 1413363 Milk Pasteurized milk with 3.9% fat, organic, by GC-FID Trimigno A, Munger L, Picone G, Freiburghaus C, Pimentel G, Vionnet N, Pralong F, Capozzi F, Badertscher R, Vergeres G: GC-MS Based Metabolomics and NMR Spectroscopy Investigation of Food Intake Biomarkers for Milk and Cheese in Serum of Healthy Humans. Metabolites. 2018 Mar 23;8(2). pii: metabo8020026. doi: 10.3390/metabo8020026. 29570652 Milk Jensen RG: The composition of bovine milk lipids: January 1995 to December 2000. J Dairy Sci. 2002 Feb;85(2):295-350. doi: 10.3168/jds.S0022-0302(02)74079-4. 11913692 Milk Jensen RG: The composition of bovine milk lipids: January 1995 to December 2000. J Dairy Sci. 2002 Feb;85(2):295-350. doi: 10.3168/jds.S0022-0302(02)74079-4. 11913692 Jensen RG: The composition of bovine milk lipids: January 1995 to December 2000. J Dairy Sci. 2002 Feb;85(2):295-350. doi: 10.3168/jds.S0022-0302(02)74079-4. 11913692 Trimigno A, Munger L, Picone G, Freiburghaus C, Pimentel G, Vionnet N, Pralong F, Capozzi F, Badertscher R, Vergeres G: GC-MS Based Metabolomics and NMR Spectroscopy Investigation of Food Intake Biomarkers for Milk and Cheese in Serum of Healthy Humans. Metabolites. 2018 Mar 23;8(2). pii: metabo8020026. doi: 10.3390/metabo8020026. 29570652