1.0 2016-10-03 18:36:00 UTC 2020-04-22 15:49:37 UTC BMDB0012314 BMDB12314 3-O-Sulfogalactosylceramide (d18:1/18:0) 3-O-Sulphogalactosylceramide (D18:1/18:0) 3'-O-Sulphogalactosylceramide 3-O-SulfO-beta-D-galactosylceramide 3-O-SulfO-beta-delta-galactosylceramide 3-O-Sulfogalactosylceramide Cerebroside 3-sulfate Cerebroside 3-sulphate Galactosylceramide-sulfate Galactosylceramide-sulphate Galactosylceramidesulfate Galactosylceramidesulphate N-[(1S,2R,3E)-2-Hydroxy-1-[[(3-O-sulfO-b-D-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-octadecanamide N-[(1S,2R,3E)-2-Hydroxy-1-[[(3-O-sulfO-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-octadecanamide Sulfatide Sulfatide (D18:1/18:0) [R-[R*,s*-(e)]]-N-[2-hydroxy-1-[[(3-O-sulfO-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-octadecanamide [R-[R*,s*-(e)]]-N-[2-hydroxy-1-[[(3-O-sulfO-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-octadecanamide (3'-SulphO)galbeta-cer(D18:1/18:0) C42H81NO11S 808.158 807.553033129 [(2R,5S,6R)-3,5-dihydroxy-2-{[(2S,3R,4E)-3-hydroxy-2-octadecanamidooctadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid C18 sulfatide CCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(O)=O)C1O)[C@@](O)([H])\C=C\CCCCCCCCCCCCC InChI=1S/C42H81NO11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-52-42-40(48)41(54-55(49,50)51)39(47)37(33-44)53-42/h29,31,35-37,39-42,44-45,47-48H,3-28,30,32-34H2,1-2H3,(H,43,46)(H,49,50,51)/b31-29+/t35-,36+,37+,39-,40?,41?,42+/m0/s1 GQQZXRPXBDJABR-XMDONHODSA-N belongs to the class of organic compounds known as sulfatides. These are an hydrogen sulfate esters of glycosphingolipids. Organic compounds Lipids and lipid-like molecules Sphingolipids Glycosphingolipids Sulfatides Acetals Alkyl glycosides Alkyl sulfates Carbonyl compounds Fatty acyl glycosides of mono- and disaccharides Glycosyl-N-acylsphingosines Hexoses Hydrocarbon derivatives N-acyl amines O-glycosyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Primary alcohols Secondary alcohols Secondary carboxylic acid amides Sulfuric acid monoesters Acetal Alcohol Aliphatic heteromonocyclic compound Alkyl glycoside Alkyl sulfate Carbonyl group Carboxamide group Carboxylic acid derivative Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Fatty amide Glycosyl compound Glycosyl-n-acylsphingosine Hexose monosaccharide Hydrocarbon derivative Monosaccharide N-acyl-amine O-glycosyl compound Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Primary alcohol Secondary alcohol Secondary carboxylic acid amide Sulfate-ester Sulfoglycosphingolipid Sulfuric acid ester Sulfuric acid monoester Aliphatic heteromonocyclic compounds Sulfoglycosphingolipids (sulfatides) Solid logp 5.14 ALOGPS logs -6.01 ALOGPS logp 7.99 ChemAxon pka_strongest_acidic -1.9 ChemAxon pka_strongest_basic 0.025 ChemAxon iupac [(2R,5S,6R)-3,5-dihydroxy-2-{[(2S,3R,4E)-3-hydroxy-2-octadecanamidooctadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid ChemAxon average_mass 808.158 ChemAxon mono_mass 807.553033129 ChemAxon smiles CCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(O)=O)C1O)[C@@](O)([H])\C=C\CCCCCCCCCCCCC ChemAxon formula C42H81NO11S ChemAxon inchi InChI=1S/C42H81NO11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-52-42-40(48)41(54-55(49,50)51)39(47)37(33-44)53-42/h29,31,35-37,39-42,44-45,47-48H,3-28,30,32-34H2,1-2H3,(H,43,46)(H,49,50,51)/b31-29+/t35-,36+,37+,39-,40?,41?,42+/m0/s1 ChemAxon inchikey GQQZXRPXBDJABR-XMDONHODSA-N ChemAxon polar_surface_area 192.08 ChemAxon refractivity 217.38 ChemAxon polarizability 97.91 ChemAxon rotatable_bond_count 37 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 1087353 Specdb::MsMs 2837361 Specdb::MsMs 2837362 Specdb::MsMs 2837363 Specdb::MsMs 2868240 Specdb::MsMs 2868241 Specdb::MsMs 2868242 5771775 191473 FDB028936 BMDBP00080 Galactosylceramide sulfotransferase A6QNK1 GAL3ST1 Enzyme BMDBP00081 Arylsulfatase A Q08DD1 ARSA Enzyme