1.0 2016-10-03 18:23:07 UTC 2020-05-11 19:19:05 UTC BMDB0011699 BMDB11699 SM(d19:1/24:1(15Z)) Sphingomyelin N-(15Z-Tetracosenoyl)-1-phosphocholine-nonadecasphing-4-enine Sphingomyelin(D19:1/24:1(15Z)) N-(15Z-Tetracosenoyl)-1-phosphocholine-nonadecasphingosine N-(15Z-Tetracosenoyl)-1-phosphocholine-nonadecad-erythro-sphingosine N-(15Z-Tetracosenoyl)-1-phosphocholine-nonadeca4-sphingenine N-(15Z-Tetracosenoyl)-1-phosphocholine-nonadecad-sphingosine N-(15Z-Tetracosenoyl)-1-phosphocholine-nonadecasphingenine N-(15Z-Tetracosenoyl)-1-phosphocholine-nonadecaerythro-4-sphingenine C48H95N2O6P 827.27 826.692775785 (2-{[(2S,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]nonadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium (2-{[(2S,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]nonadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium CCCCCCCCCCCCCC\C=C\C(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC InChI=1S/C48H95N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2/h20,22,39,41,46-47,51H,6-19,21,23-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/b22-20-,41-39+/t46-,47?/m0/s1 BJXQFQDUJVIUAH-VWNPOHGYSA-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 Amines Carbonyl compounds Dialkyl phosphates Hydrocarbon derivatives N-acyl amines Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Phosphocholines Phosphoethanolamines Secondary alcohols Secondary carboxylic acid amides Tetraalkylammonium salts Alcohol Aliphatic acyclic compound Alkyl phosphate Amine Carbonyl group Carboxamide group Carboxylic acid derivative Dialkyl phosphate Fatty acyl Fatty amide Hydrocarbon derivative N-acyl-amine 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 carboxylic acid amide Sphingoid-1-phosphate or derivatives Tetraalkylammonium salt Aliphatic acyclic compounds Solid logp 6.42 ALOGPS logs -7.51 ALOGPS logp 10.62 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic -1.1 ChemAxon iupac (2-{[(2S,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]nonadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium ChemAxon average_mass 827.27 ChemAxon mono_mass 826.692775785 ChemAxon smiles CCCCCCCCCCCCCC\C=C\C(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC ChemAxon formula C48H95N2O6P ChemAxon inchi InChI=1S/C48H95N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2/h20,22,39,41,46-47,51H,6-19,21,23-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/b22-20-,41-39+/t46-,47?/m0/s1 ChemAxon inchikey BJXQFQDUJVIUAH-VWNPOHGYSA-N ChemAxon polar_surface_area 107.92 ChemAxon refractivity 256.47 ChemAxon polarizability 105.38 ChemAxon rotatable_bond_count 44 ChemAxon acceptor_count 4 ChemAxon donor_count 2 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 1254298 Specdb::MsMs 1254299 Specdb::MsMs 1254300 Specdb::MsMs 1369504 Specdb::MsMs 1369505 Specdb::MsMs 1369506 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