1.0 2016-09-30 23:01:45 UTC 2020-05-11 20:40:12 UTC BMDB0002823 BMDB02823 Docosatrienoic acid (13E,16E,19E)-Docosa-13,16,19-trienoic acid (13E,16E,19E)-Docosa-13,16,19-trienoate Docosatrienoate 13,16,19-Docosatrienoate C22H38O2 334.544 334.287180464 (13E,16E,19E)-docosa-13,16,19-trienoic acid docosatrienoic acid [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCCCCCC(O)=O InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)/b4-3+,7-6+,10-9+ WBBQTNCISCKUMU-IUQGRGSQSA-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 very long-chain fatty acid Solid logp 7.92 ALOGPS logs -6.99 ALOGPS logp 7.84 ChemAxon pka_strongest_acidic 4.95 ChemAxon iupac (13E,16E,19E)-docosa-13,16,19-trienoic acid ChemAxon average_mass 334.544 ChemAxon mono_mass 334.287180464 ChemAxon smiles [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCCCCCC(O)=O ChemAxon formula C22H38O2 ChemAxon inchi InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)/b4-3+,7-6+,10-9+ ChemAxon inchikey WBBQTNCISCKUMU-IUQGRGSQSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 108.04 ChemAxon polarizability 43.28 ChemAxon rotatable_bond_count 17 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 1088724 Specdb::MsMs 1329037 Specdb::MsMs 1329038 Specdb::MsMs 1329039 Specdb::MsMs 1443358 Specdb::MsMs 1443359 Specdb::MsMs 1443360 Placenta Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 C16534 5312556