1.0 2016-10-03 18:40:59 UTC 2020-06-04 20:34:00 UTC BMDB0030962 BMDB30962 Calendic acid Calendic acid, also known as a-calendate or C18:3N-6,8,10, 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. Calendic acid exists as a solid, very hydrophobic, practically insoluble (in water), and relatively neutral molecule. 8E,10E,12Z-Octadecatrienoic acid alpha-Calendic acid C18:3N-6,8,10 Calendulic acid trans-8, trans-10, cis-12-Octadecatrienoic acid 8E,10E,12Z-Octadecatrienoate a-Calendate a-Calendic acid alpha-Calendate Α-calendate Α-calendic acid Calendulate trans-8, trans-10, cis-12-Octadecatrienoate Calendate Calendic acid C18H30O2 278.4296 278.224580204 (8E,10E,12Z)-octadeca-8,10,12-trienoic acid calendic acid 5204-87-5 CCCCC\C=C/C=C/C=C/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-KBPWROHVSA-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 conjugated linolenic acid omega-6 fatty acid Solid melting_point 40 - 40.5 °C logp 6.66 ALOGPS logs -6.07 ALOGPS logp 6.06 ChemAxon pka_strongest_acidic 4.96 ChemAxon iupac (8E,10E,12Z)-octadeca-8,10,12-trienoic acid ChemAxon average_mass 278.4296 ChemAxon mono_mass 278.224580204 ChemAxon smiles CCCCC\C=C/C=C/C=C/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-KBPWROHVSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 89.64 ChemAxon polarizability 36 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::CMs 24417 Specdb::CMs 42273 Specdb::CMs 166051 Specdb::MsMs 105588 Specdb::MsMs 105589 Specdb::MsMs 105590 Specdb::MsMs 172107 Specdb::MsMs 172108 Specdb::MsMs 172109 Specdb::MsMs 2473775 Specdb::MsMs 2473776 Specdb::MsMs 2473777 Specdb::MsMs 2491379 Specdb::MsMs 2491380 Specdb::MsMs 2491381 Milk 2837.338 +/- 682.398 uM The samples were collected from crossbred Holstein × Normande dairy cows, Montbéliarde cattles and Prim'Holstein. The fat content was estimated by MIR spectrometry. This the calibration set of samples M. Ferrand et al. Determination of fatty acid profile in cow's milk using mid-infrared spectrometry: Interest of applying a variable selection by genetic algorithms before a PLS regression. Chemometrics and Intelligent Laboratory Systems 106 (2011) 183?189 Milk 2693.675 +/- 574.651 uM The samples were collected from crossbred Holstein × Normande dairy cows, Montbéliarde cattles and Prim'Holstein. The fat content was estimated by MIR spectrometry. This the validation set of samples M. Ferrand et al. Determination of fatty acid profile in cow's milk using mid-infrared spectrometry: Interest of applying a variable selection by genetic algorithms before a PLS regression. Chemometrics and Intelligent Laboratory Systems 106 (2011) 183?189 FDB002944 4445945 5282818 86148 C00054959 CPD-8228 Calendic_acid 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 M. Ferrand et al. Determination of fatty acid profile in cow's milk using mid-infrared spectrometry: Interest of applying a variable selection by genetic algorithms before a PLS regression. Chemometrics and Intelligent Laboratory Systems 106 (2011) 183?189