1.0 2018-07-17 17:49:37 UTC 2020-03-13 17:36:50 UTC BMDB0062561 BMDB62561 Jacaric acid Jacaric acid, also known as jacarate, belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Jacaric acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Jacarate (8Z,10E,12Z)-Octadeca-8,10,12-trienoate C18H30O2 278.436 278.224580206 (8Z,10E,12Z)-octadeca-8,10,12-trienoic acid jacaric acid [H]\C(CCCCC)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\[H])CCCCCCC(O)=O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-11H,2-5,12-17H2,1H3,(H,19,20)/b7-6-,9-8+,11-10- DQGMPXYVZZCNDQ-KDQYYBQISA-N belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Long-chain fatty acids Monocarboxylic acids and derivatives Organic oxides Straight chain fatty acids Unsaturated fatty acids Aliphatic acyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Fatty acid Hydrocarbon derivative Long-chain fatty acid Monocarboxylic acid or derivatives Octadecanoid Organic oxide Organic oxygen compound Organooxygen compound Straight chain fatty acid Unsaturated fatty acid Aliphatic acyclic compounds Unsaturated fatty acids logp 6.66 ALOGPS logs -6.07 ALOGPS logp 6.06 ChemAxon pka_strongest_acidic 4.96 ChemAxon iupac (8Z,10E,12Z)-octadeca-8,10,12-trienoic acid ChemAxon average_mass 278.436 ChemAxon mono_mass 278.224580206 ChemAxon smiles [H]\C(CCCCC)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\[H])CCCCCCC(O)=O ChemAxon formula C18H30O2 ChemAxon inchi InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-11H,2-5,12-17H2,1H3,(H,19,20)/b7-6-,9-8+,11-10- ChemAxon inchikey DQGMPXYVZZCNDQ-KDQYYBQISA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 89.64 ChemAxon polarizability 35.8 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 1315348 Specdb::MsMs 1315349 Specdb::MsMs 1315350 Specdb::MsMs 1429819 Specdb::MsMs 1429820 Specdb::MsMs 1429821 Specdb::MsMs 3610696 Specdb::MsMs 3610697 Specdb::MsMs 3610698 Specdb::MsMs 3610699 Specdb::MsMs 3610700 Specdb::MsMs 3610701 Milk Raw milk, by NMR and GC-MS van Gastelen S, Antunes-Fernandes EC, Hettinga KA, Dijkstra J: Relationships between methane emission of Holstein Friesian dairy cows and fatty acids, volatile metabolites and non-volatile metabolites in milk. Animal. 2017 Sep;11(9):1539-1548. doi: 10.1017/S1751731117000295. Epub 2017 Feb 21. 28219465 FDB098388 4445944 5282817 Jacaric acid C00054959 van Gastelen S, Antunes-Fernandes EC, Hettinga KA, Dijkstra J: Relationships between methane emission of Holstein Friesian dairy cows and fatty acids, volatile metabolites and non-volatile metabolites in milk. Animal. 2017 Sep;11(9):1539-1548. doi: 10.1017/S1751731117000295. Epub 2017 Feb 21. 28219465