1.0 2020-05-05 15:49:44 UTC 2020-05-05 18:39:06 UTC BMDB0109678 Docosadienoate (22:2n6) (13Z,16Z)-Docosa-13,16-dienoic acid 13Z,16Z-Docosadienoic acid C22:2N-6,9 cis-13,16 Docosadienoic acid (13Z,16Z)-Docosa-13,16-dienoate 13Z,16Z-Docosadienoate cis-13,16 Docosadienoate (13Z,16Z)-Docosadienoate (13Z,16Z)-13,16-Docosadienoate (13Z,16Z)-13,16-Docosadienoic acid (13Z,16Z)-Docosadienoic acid Docosadienoate Docosadienoic acid FA(22:2(13Z,16Z)) FA(22:2n6) all-cis-13,16-Docosadienoate all-cis-13,16-Docosadienoic acid cis-13,cis-16-Docosadienoate cis-13,cis-16-Docosadienoic acid C22H40O2 336.56 336.302830528 (13Z,16Z)-docosa-13,16-dienoic acid 13,16-docosadienoic acid CCCCC\C=C/C\C=C/CCCCCCCCCCCC(O)=O InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24)/b7-6-,10-9- HVGRZDASOHMCSK-HZJYTTRNSA-N belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Very 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 Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Straight chain fatty acid Unsaturated fatty acid Very long-chain fatty acid Aliphatic acyclic compounds Docosanoids Polyunsaturated fatty acids Unsaturated fatty acids Unsaturated fatty acids docosadienoic acid logp 8.54 ALOGPS logs -7.08 ALOGPS logp 8.2 ChemAxon pka_strongest_acidic 4.95 ChemAxon iupac (13Z,16Z)-docosa-13,16-dienoic acid ChemAxon average_mass 336.56 ChemAxon mono_mass 336.302830528 ChemAxon smiles CCCCC\C=C/C\C=C/CCCCCCCCCCCC(O)=O ChemAxon formula C22H40O2 ChemAxon inchi InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24)/b7-6-,10-9- ChemAxon inchikey HVGRZDASOHMCSK-HZJYTTRNSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 106.92 ChemAxon polarizability 44.21 ChemAxon rotatable_bond_count 18 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 35237 Specdb::CMs 48802 Specdb::CMs 146481 Specdb::MsMs 900931 Specdb::MsMs 900932 Specdb::MsMs 900933 Specdb::MsMs 945772 Specdb::MsMs 945773 Specdb::MsMs 945774 Specdb::MsMs 2395863 Specdb::MsMs 2395864 Specdb::MsMs 2395865 Specdb::MsMs 2539778 Specdb::MsMs 2539779 Specdb::MsMs 2539780 Specdb::NmrOneD 259388 Specdb::NmrOneD 259389 Specdb::NmrOneD 259390 Specdb::NmrOneD 259391 Specdb::NmrOneD 259392 Specdb::NmrOneD 259393 Specdb::NmrOneD 259394 Specdb::NmrOneD 259395 Specdb::NmrOneD 259396 Specdb::NmrOneD 259397 Specdb::NmrOneD 259398 Specdb::NmrOneD 259399 Specdb::NmrOneD 259400 Specdb::NmrOneD 259401 Specdb::NmrOneD 259402 Specdb::NmrOneD 259403 Specdb::NmrOneD 259404 Specdb::NmrOneD 259405 Specdb::NmrOneD 259406 Specdb::NmrOneD 259407 Liver Metabolomics analysis was performed using GC-MS/LC-MS in multiparous Holstein dairy cows Shahzad K, Lopreiato V, Liang Y, Trevisi E, Osorio JS, Xu C, Loor JJ: Hepatic metabolomics and transcriptomics to study susceptibility to ketosis in response to prepartal nutritional management. J Anim Sci Biotechnol. 2019 Dec 18;10:96. doi: 10.1186/s40104-019-0404-z. eCollection 2019. 31867104 4471979 5312554 C16533 75117