1.0 2016-10-03 18:39:21 UTC 2020-06-04 19:46:44 UTC BMDB0013469 BMDB13469 SM(d18:0/24:1(15Z)(OH)) C47H95N2O7P 831.258 830.687690405 (2-{[(2S)-3-hydroxy-2-{[(9Z)-22-hydroxy-24-oxotetracos-9-en-1-yl]amino}octadecyl phosphono]oxy}ethyl)trimethylazanium (2-{[(2S)-3-hydroxy-2-{[(9Z)-22-hydroxy-24-oxotetracos-9-en-1-yl]amino}octadecyl phosphono]oxy}ethyl)trimethylazanium CCCCCCCCCCCCCCCC(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NCCCCCCCC\C=C/CCCCCCCCCCCC(O)CC=O InChI=1S/C47H95N2O7P/c1-5-6-7-8-9-10-11-19-23-26-29-32-35-38-47(52)46(44-56-57(53,54)55-43-41-49(2,3)4)48-40-36-33-30-27-24-21-18-16-14-12-13-15-17-20-22-25-28-31-34-37-45(51)39-42-50/h14,16,42,45-48,51-52H,5-13,15,17-41,43-44H2,1-4H3/b16-14-/t45?,46-,47?/m0/s1 GLKICSUMZOCVAQ-JNVPIMRDSA-N belongs to the class of organic compounds known as phosphosphingolipids. These are sphingolipids with a structure based on a sphingoid base that is attached to a phosphate head group. They differ from phosphonospingolipids which have a phosphonate head group. Organic compounds Lipids and lipid-like molecules Sphingolipids Phosphosphingolipids Phosphosphingolipids 1,2-aminoalcohols Alpha-hydrogen aldehydes Beta-hydroxy aldehydes Dialkyl phosphates Dialkylamines Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Phosphocholines Phosphoethanolamines Secondary alcohols Tetraalkylammonium salts 1,2-aminoalcohol Alcohol Aldehyde Aliphatic acyclic compound Alkyl phosphate Alpha-hydrogen aldehyde Amine Beta-hydroxy aldehyde Carbonyl group Dialkyl phosphate Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic salt Organic zwitterion Organonitrogen compound Organooxygen compound Organopnictogen compound Phosphocholine Phosphoethanolamine Phosphoric acid ester Quaternary ammonium salt Secondary alcohol Secondary aliphatic amine Secondary amine Sphingoid-1-phosphate or derivatives Tetraalkylammonium salt Aliphatic acyclic compounds Solid logp 5.49 ALOGPS logs -7.55 ALOGPS logp 7.3 ChemAxon pka_strongest_acidic 1.82 ChemAxon pka_strongest_basic 10.05 ChemAxon iupac (2-{[(2S)-3-hydroxy-2-{[(9Z)-22-hydroxy-24-oxotetracos-9-en-1-yl]amino}octadecyl phosphono]oxy}ethyl)trimethylazanium ChemAxon average_mass 831.258 ChemAxon mono_mass 830.687690405 ChemAxon smiles CCCCCCCCCCCCCCCC(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NCCCCCCCC\C=C/CCCCCCCCCCCC(O)CC=O ChemAxon formula C47H95N2O7P ChemAxon inchi InChI=1S/C47H95N2O7P/c1-5-6-7-8-9-10-11-19-23-26-29-32-35-38-47(52)46(44-56-57(53,54)55-43-41-49(2,3)4)48-40-36-33-30-27-24-21-18-16-14-12-13-15-17-20-22-25-28-31-34-37-45(51)39-42-50/h14,16,42,45-48,51-52H,5-13,15,17-41,43-44H2,1-4H3/b16-14-/t45?,46-,47?/m0/s1 ChemAxon inchikey GLKICSUMZOCVAQ-JNVPIMRDSA-N ChemAxon polar_surface_area 128.15 ChemAxon refractivity 253.14 ChemAxon polarizability 105.8 ChemAxon rotatable_bond_count 46 ChemAxon acceptor_count 6 ChemAxon donor_count 3 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::MsMs 1291918 Specdb::MsMs 1291919 Specdb::MsMs 1291920 Specdb::MsMs 1406608 Specdb::MsMs 1406609 Specdb::MsMs 1406610 Blood Detected by DFI-MS/MS (P180) in periparturient Holstein cows. Hailemariam D, Mandal R, Saleem F, Dunn SM, Wishart DS, Ametaj BN: Identification of predictive biomarkers of disease state in transition dairy cows. J Dairy Sci. 2014 May;97(5):2680-93. doi: 10.3168/jds.2013-6803. Epub 2014 Mar 13. 24630653 Blood Detected by DFI-MS/MS (P180) in Holstein and Red-Holstein cows. Imhasly S, Naegeli H, Baumann S, von Bergen M, Luch A, Jungnickel H, Potratz S, Gerspach C: Metabolomic biomarkers correlating with hepatic lipidosis in dairy cows. BMC Vet Res. 2014 Jun 2;10:122. doi: 10.1186/1746-6148-10-122. 24888604 Ruminal Fluid 0.003 +/- 0.003 uM Fozia Saleem, Souhaila Bouatra, An Chi Guo, Nikolaos Psychogios, Rupasri Mandal, Suzanna M. Dunn, Burim N. Ametaj, David S. Wishart. The Bovine Ruminal Fluid Metabolome. Metabolomics (2013) 9:360–378.