1.0 2020-02-10 19:45:21 UTC 2020-06-04 20:42:51 UTC BMDB0063664 BMDB63664 lysoPC(6:0) 1-Caproyl-sn-glycero-3-phosphocholine LPC 6:0/0:0 LPC(6:0/0:0) PC(6:0/0:0) LysoPC a C6:0 1-Caproylglycerophosphocholine C14H30NO7P 355.3643 355.175988831 (2-{[(2R)-3-(hexanoyloxy)-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium (2-{[(2R)-3-(hexanoyloxy)-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium [H][C@@](O)(COC(=O)CCCCC)COP([O-])(=O)OCC[N+](C)(C)C InChI=1S/C14H30NO7P/c1-5-6-7-8-14(17)20-11-13(16)12-22-23(18,19)21-10-9-15(2,3)4/h13,16H,5-12H2,1-4H3/t13-/m1/s1 WDNDPXJAUNUOFK-CYBMUJFWSA-N belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine. Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines Amines Carbonyl compounds Carboxylic acid esters Dialkyl phosphates Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organic salts Organopnictogen compounds Phosphocholines Secondary alcohols Tetraalkylammonium salts 1-acyl-sn-glycero-3-phosphocholine Alcohol Aliphatic acyclic compound Alkyl phosphate Amine Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl phosphate Fatty acid ester Fatty acyl Hydrocarbon derivative Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic salt Organonitrogen compound Organooxygen compound Organopnictogen compound Phosphocholine Phosphoric acid ester Quaternary ammonium salt Secondary alcohol Tetraalkylammonium salt Aliphatic acyclic compounds 1-O-acyl-sn-glycero-3-phosphocholine Monoacylglycerophosphocholines lysophosphatidylcholine 6:0 logp -1.90 ALOGPS logs -2.70 ALOGPS logp -3.3 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac (2-{[(2R)-3-(hexanoyloxy)-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium ChemAxon average_mass 355.3643 ChemAxon mono_mass 355.175988831 ChemAxon smiles [H][C@@](O)(COC(=O)CCCCC)COP([O-])(=O)OCC[N+](C)(C)C ChemAxon formula C14H30NO7P ChemAxon inchi InChI=1S/C14H30NO7P/c1-5-6-7-8-14(17)20-11-13(16)12-22-23(18,19)21-10-9-15(2,3)4/h13,16H,5-12H2,1-4H3/t13-/m1/s1 ChemAxon inchikey WDNDPXJAUNUOFK-CYBMUJFWSA-N ChemAxon polar_surface_area 105.12 ChemAxon refractivity 96.26 ChemAxon polarizability 37.15 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 4 ChemAxon donor_count 1 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 41194 Specdb::CMs 131180 Specdb::CMs 138914 Specdb::MsMs 2343072 Specdb::MsMs 2343073 Specdb::MsMs 2343074 Specdb::MsMs 2596375 Specdb::MsMs 2596376 Specdb::MsMs 2596377 Specdb::MsMs 2602658 Specdb::MsMs 2602659 Specdb::MsMs 2602660 Specdb::MsMs 2701618 Specdb::MsMs 2701619 Specdb::MsMs 2701620 Specdb::MsMs 3103655 Specdb::MsMs 3103656 Specdb::MsMs 3103657 Specdb::NmrOneD 15102 Specdb::NmrOneD 15103 Specdb::NmrOneD 15104 Specdb::NmrOneD 15105 Specdb::NmrOneD 15106 Specdb::NmrOneD 15107 Specdb::NmrOneD 15108 Specdb::NmrOneD 15109 Specdb::NmrOneD 15110 Specdb::NmrOneD 15111 Specdb::NmrOneD 15112 Specdb::NmrOneD 15113 Specdb::NmrOneD 15114 Specdb::NmrOneD 15115 Specdb::NmrOneD 15116 Specdb::NmrOneD 15117 Specdb::NmrOneD 15118 Specdb::NmrOneD 15119 Specdb::NmrOneD 15120 Specdb::NmrOneD 15121 Ruminal Fluid 0.031 uM By direct flow injection MS/MS. Daily cows fed barley grains (15% of diet dry matter) (n=8) Saleem F, Ametaj BN, Bouatra S, Mandal R, Zebeli Q, Dunn SM, Wishart DS: A metabolomics approach to uncover the effects of grain diets on rumen health in dairy cows. J Dairy Sci. 2012 Nov;95(11):6606-23. doi: 10.3168/jds.2012-5403. Epub 2012 Sep 7. 22959937 Ruminal Fluid 0.026 uM By direct flow injection MS/MS. Daily cows fed barley grains (30% of diet dry matter) (n=8) Saleem F, Ametaj BN, Bouatra S, Mandal R, Zebeli Q, Dunn SM, Wishart DS: A metabolomics approach to uncover the effects of grain diets on rumen health in dairy cows. J Dairy Sci. 2012 Nov;95(11):6606-23. doi: 10.3168/jds.2012-5403. Epub 2012 Sep 7. 22959937 Ruminal Fluid 0.07 uM By direct flow injection MS/MS. Daily cows fed barley grains (45% of diet dry matter) (n=8) Saleem F, Ametaj BN, Bouatra S, Mandal R, Zebeli Q, Dunn SM, Wishart DS: A metabolomics approach to uncover the effects of grain diets on rumen health in dairy cows. J Dairy Sci. 2012 Nov;95(11):6606-23. doi: 10.3168/jds.2012-5403. Epub 2012 Sep 7. 22959937 Ruminal Fluid 0.032 uM By direct flow injection MS/MS. No barley grains in diet (n=8) Saleem F, Ametaj BN, Bouatra S, Mandal R, Zebeli Q, Dunn SM, Wishart DS: A metabolomics approach to uncover the effects of grain diets on rumen health in dairy cows. J Dairy Sci. 2012 Nov;95(11):6606-23. doi: 10.3168/jds.2012-5403. Epub 2012 Sep 7. 22959937 FDB031400 24823024 78215 13917464