1.0 2016-10-03 18:12:10 UTC 2020-05-11 19:13:48 UTC BMDB0010703 BMDB10703 CerP(d18:1/22:0) N-(Docosanoyl)sphing-4-enine 1-phosphate N-(Docosanoyl)sphing-4-enine 1-phosphoric acid Ceramide phosphate N-(Docosanoyl)-1-phosphate-sphing-4-enine Ceramide phosphate(D18:1/22:0) N-(Docosanoyl)-1-phosphate-sphingosine N-(Docosanoyl)-1-phosphate-D-erythro-sphingosine N-(Docosanoyl)-1-phosphate-4-sphingenine N-(Docosanoyl)-1-phosphate-D-sphingosine N-(Docosanoyl)-1-phosphate-sphingenine N-(Docosanoyl)-1-phosphate-erythro-4-sphingenine N-(Docosanoyl)-sphing-4-enine-1-phosphate [(e,2S,3R)-2-(docosanoylamino)-3-Hydroxyoctadec-4-enyl] dihydrogen phosphate C40H80NO6P 702.0401 701.572325809 {[(2S,3R,4E)-2-docosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}phosphonic acid C22 CerP CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(COP(=O)(O)O)[C@]([H])(O)\C=C\CCCCCCCCCCCCC InChI=1S/C40H80NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(43)41-38(37-47-48(44,45)46)39(42)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,38-39,42H,3-32,34,36-37H2,1-2H3,(H,41,43)(H2,44,45,46)/b35-33+/t38-,39+/m0/s1 ZRTZYMMYLZPKEQ-GLQCRSEXSA-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 Carbonyl compounds Hydrocarbon derivatives Monoalkyl phosphates N-acyl amines Organic oxides Organonitrogen compounds Organopnictogen compounds Phosphoethanolamines Secondary alcohols Secondary carboxylic acid amides Alcohol Aliphatic acyclic compound Alkyl phosphate Carbonyl group Carboxamide group Carboxylic acid derivative Fatty acyl Fatty amide Hydrocarbon derivative Monoalkyl phosphate N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organonitrogen compound Organooxygen compound Organopnictogen compound Phosphoethanolamine Phosphoric acid ester Secondary alcohol Secondary carboxylic acid amide Sphingoid-1-phosphate or derivatives Aliphatic acyclic compounds Ceramide 1-phosphates N-acylsphingosine 1-phosphate Solid logp 9.35 ALOGPS logs -7.06 ALOGPS logp 13.25 ChemAxon pka_strongest_acidic 1.53 ChemAxon pka_strongest_basic 0.00068 ChemAxon iupac {[(2S,3R,4E)-2-docosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}phosphonic acid ChemAxon average_mass 702.0401 ChemAxon mono_mass 701.572325809 ChemAxon smiles CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(COP(=O)(O)O)[C@]([H])(O)\C=C\CCCCCCCCCCCCC ChemAxon formula C40H80NO6P ChemAxon inchi InChI=1S/C40H80NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(43)41-38(37-47-48(44,45)46)39(42)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,38-39,42H,3-32,34,36-37H2,1-2H3,(H,41,43)(H2,44,45,46)/b35-33+/t38-,39+/m0/s1 ChemAxon inchikey ZRTZYMMYLZPKEQ-GLQCRSEXSA-N ChemAxon polar_surface_area 116.09 ChemAxon refractivity 204.25 ChemAxon polarizability 90.78 ChemAxon rotatable_bond_count 38 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge -2 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 2325741 Specdb::MsMs 2325742 Specdb::MsMs 2325743 Specdb::MsMs 2612512 Specdb::MsMs 2612513 Specdb::MsMs 2612514 Specdb::CMs 749275 Specdb::CMs 749276 Specdb::CMs 749277 Specdb::CMs 749278 Specdb::CMs 749279 Specdb::CMs 749280 All Tissues Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 4446698 FDB027853 5283585 73138