1.0 2016-09-30 23:22:09 UTC 2020-06-04 19:04:51 UTC BMDB0006461 BMDB0062649 BMDB06461 BMDB62649 Linoelaidylcarnitine 3-[(9E,12E)-Octadeca-9,12-dienoyloxy]-4-(trimethylammonio)butanoate Acylcarnitine C18:2 3-[(9E,12E)-Octadeca-9,12-dienoyloxy]-4-(trimethylammonio)butanoic acid C18:2 Carnitine L-Linoleoylcarnitine Linoelaidyl carnitine Linoleoylcarnitine Linoleylcarnitine O-Linoelaidylcarnitine C25H45NO4 423.6291 423.334858933 3-[(9E,12E)-octadeca-9,12-dienoyloxy]-4-(trimethylazaniumyl)butanoate 3-[(9E,12E)-octadeca-9,12-dienoyloxy]-4-(trimethylammonio)butanoate [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C InChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/b10-9+,13-12+ MJLXQSQYKZWZCB-OKLKQMLOSA-N belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines Amines Carbonyl compounds Carboxylic acid esters Carboxylic acid salts Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organic salts Organopnictogen compounds Tetraalkylammonium salts Acyl-carnitine Aliphatic acyclic compound Amine Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Carboxylic acid salt Dicarboxylic acid or derivatives Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organonitrogen compound Organooxygen compound Organopnictogen compound Quaternary ammonium salt Tetraalkylammonium salt Aliphatic acyclic compounds O-octadecadienoylcarnitine Solid logp 1.46 ALOGPS logs -7.74 ALOGPS logp 2.2 ChemAxon pka_strongest_acidic 4.22 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 3-[(9E,12E)-octadeca-9,12-dienoyloxy]-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 423.6291 ChemAxon mono_mass 423.334858933 ChemAxon smiles [H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C ChemAxon formula C25H45NO4 ChemAxon inchi InChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/b10-9+,13-12+ ChemAxon inchikey MJLXQSQYKZWZCB-OKLKQMLOSA-N ChemAxon polar_surface_area 66.43 ChemAxon refractivity 148.51 ChemAxon polarizability 51.16 ChemAxon rotatable_bond_count 20 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 22746 Specdb::MsMs 316510 Specdb::MsMs 316511 Specdb::MsMs 316512 Specdb::MsMs 362797 Specdb::MsMs 362798 Specdb::MsMs 362799 FDB023921 4952667 53477834 72715 2614390 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)