1.0 2016-10-03 18:24:16 UTC 2020-06-04 19:28:51 UTC BMDB0011766 BMDB11766 Cer(d18:0/22:1(13Z)) Cer(D18:0/22:1(13Z)), also known as ceramide, belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid. Cer(D18:0/22:1(13Z)) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (13Z)-N-[(2S)-1,3-Dihydroxyoctadecan-2-yl]docos-13-enimidate Ceramide N-(13Z-Docosenoyl)-sphinganine Ceramide(D18:0/22:1(13Z)) N-(13Z-Docosenoyl)-dihydrosphingosine N-(13Z-Docosenoyl)-D-erythro-sphinganine C40H79NO3 622.076 621.605995408 (13Z)-N-[(2S)-1,3-dihydroxyoctadecan-2-yl]docos-13-enamide (13Z)-N-[(2S)-1,3-dihydroxyoctadecan-2-yl]docos-13-enamide CCCCCCCCCCCCCCCC(O)[C@H](CO)NC(=O)CCCCCCCCCCC\C=C/CCCCCCCC InChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,38-39,42-43H,3-16,19-37H2,1-2H3,(H,41,44)/b18-17-/t38-,39?/m0/s1 AOHMXFJFQLUIJL-GTWPDLNHSA-N belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid. Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Ceramides Carbonyl compounds Hydrocarbon derivatives N-acyl amines Organic oxides Organonitrogen compounds Organopnictogen compounds Primary alcohols Secondary alcohols Secondary carboxylic acid amides Alcohol Aliphatic acyclic compound Carbonyl group Carboxamide group Carboxylic acid derivative Ceramide Fatty acyl Fatty amide Hydrocarbon derivative N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary alcohol Secondary alcohol Secondary carboxylic acid amide Aliphatic acyclic compounds Solid logp 10.24 ALOGPS logs -7.40 ALOGPS logp 13.38 ChemAxon pka_strongest_acidic 13.83 ChemAxon pka_strongest_basic -1 ChemAxon iupac (13Z)-N-[(2S)-1,3-dihydroxyoctadecan-2-yl]docos-13-enamide ChemAxon average_mass 622.076 ChemAxon mono_mass 621.605995408 ChemAxon smiles CCCCCCCCCCCCCCCC(O)[C@H](CO)NC(=O)CCCCCCCCCCC\C=C/CCCCCCCC ChemAxon formula C40H79NO3 ChemAxon inchi InChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,38-39,42-43H,3-16,19-37H2,1-2H3,(H,41,44)/b18-17-/t38-,39?/m0/s1 ChemAxon inchikey AOHMXFJFQLUIJL-GTWPDLNHSA-N ChemAxon polar_surface_area 69.56 ChemAxon refractivity 193.54 ChemAxon polarizability 84.74 ChemAxon rotatable_bond_count 36 ChemAxon acceptor_count 3 ChemAxon donor_count 3 ChemAxon physiological_charge 0 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 1292206 Specdb::MsMs 1292207 Specdb::MsMs 1292208 Specdb::MsMs 1406896 Specdb::MsMs 1406897 Specdb::MsMs 1406898 Milk 0.125 +/- 0.003 uM Commercial skim milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Milk 0.227 +/- 0.004 uM Commercial 1% milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Milk 0.35 +/- 0.01 uM Commercial 2% milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Milk 0.45 +/- 0.01 uM Commercial 3.25% milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)