1.02011-09-21 01:55:09 UTC2019-11-26 03:21:31 UTCFDB0294003-Hydroxy-9Z-octadecenoylcarnitineA human metabolite taken as a putative food compound of mammalian origin [HMDB]3-Hydroxy-9(Z)-octadecenoylcarnitineC25H47NO5441.6444441.345423619(4S)-4-{[(9Z)-3-hydroxyoctadec-9-enoyl]oxy}-4-(trimethylazaniumyl)butanoate(4S)-4-{[(9Z)-3-hydroxyoctadec-9-enoyl]oxy}-4-(trimethylammonio)butanoateCCCCCCCC\C=C/CCCCCC(O)CC(=O)O[C@H]([N+](C)(C)C)CCC([O-])=OInChI=1S/C25H47NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)21-25(30)31-23(26(2,3)4)19-20-24(28)29/h12-13,22-23,27H,5-11,14-21H2,1-4H3/b13-12-/t22?,23-/m0/s1ARMIMRSBKXMKOF-QXZRMERTSA-N belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.Beta hydroxy acids and derivativesOrganic compoundsOrganic acids and derivativesHydroxy acids and derivativesBeta hydroxy acids and derivativesAliphatic acyclic compoundsCarbonyl compoundsCarboxylic acid estersCarboxylic acid saltsCarboxylic acidsDicarboxylic acids and derivativesFatty acid estersHydrocarbon derivativesOrganic oxidesOrganic saltsOrganic zwitterionsOrganopnictogen compoundsSecondary alcoholsTetraalkylammonium saltsAlcoholAliphatic acyclic compoundBeta-hydroxy acidCarbonyl groupCarboxylic acidCarboxylic acid derivativeCarboxylic acid esterCarboxylic acid saltDicarboxylic acid or derivativesFatty acid esterFatty acylHydrocarbon derivativeOrganic nitrogen compoundOrganic oxideOrganic oxygen compoundOrganic saltOrganic zwitterionOrganonitrogen compoundOrganooxygen compoundOrganopnictogen compoundSecondary alcoholTetraalkylammonium saltSolidlogp0.73logs-7.16solubility3.41e-05 g/llogp1.66pka_strongest_acidic4.06pka_strongest_basic-2.8iupac(4S)-4-{[(9Z)-3-hydroxyoctadec-9-enoyl]oxy}-4-(trimethylazaniumyl)butanoateaverage_mass441.6444mono_mass441.345423619smilesCCCCCCCC\C=C/CCCCCC(O)CC(=O)O[C@H]([N+](C)(C)C)CCC([O-])=OformulaC25H47NO5inchiInChI=1S/C25H47NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)21-25(30)31-23(26(2,3)4)19-20-24(28)29/h12-13,22-23,27H,5-11,14-21H2,1-4H3/b13-12-/t22?,23-/m0/s1inchikeyARMIMRSBKXMKOF-QXZRMERTSA-Npolar_surface_area86.66refractivity148.84polarizability53.75rotatable_bond_count21acceptor_count4donor_count1physiological_charge0formal_charge0Specdb::CMs20600Specdb::CMs40127Specdb::MsMs311890Specdb::MsMs311891Specdb::MsMs311892Specdb::MsMs356998Specdb::MsMs356999Specdb::MsMs357000HMDB13340Milk (Cow)Type 2specific0.1203750.230.018uM