1.0 2016-10-03 18:36:01 UTC 2020-04-22 15:49:37 UTC BMDB0012315 BMDB12315 3-O-Sulfogalactosylceramide (d18:1/20:0) 3-O-Sulphogalactosylceramide (D18:1/20:0) N-[(2S,3R,4E)-1-{[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]icosanimidate N-[(2S,3R,4E)-1-{[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulphooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]icosanimidate N-[(2S,3R,4E)-1-{[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulphooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]icosanimidic acid C44H85NO11S 836.22 835.584333735 N-[(2S,3R,4E)-1-{[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]icosanimidic acid N-[(2S,3R,4E)-1-{[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]icosanimidic acid [H]\C(CCCCCCCCCCCCC)=C(\[H])[C@@]([H])(O)[C@]([H])(CO[C@]1([H])OC([H])(CO)[C@]([H])(O)C([H])(OS(O)(=O)=O)C1([H])O)N=C(O)CCCCCCCCCCCCCCCCCCC InChI=1S/C44H85NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45-37(38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)36-54-44-42(50)43(56-57(51,52)53)41(49)39(35-46)55-44/h31,33,37-39,41-44,46-47,49-50H,3-30,32,34-36H2,1-2H3,(H,45,48)(H,51,52,53)/b33-31+/t37-,38+,39?,41-,42?,43?,44+/m0/s1 AURCBSWGPREGRQ-MSXRKHCASA-N belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.g. S-,C-, or N-type) has been reported. Organic compounds Lipids and lipid-like molecules Sphingolipids Glycosphingolipids Glycosphingolipids Acetals Alkyl glycosides Alkyl sulfates Carboximidic acids Fatty acyl glycosides of mono- and disaccharides Hexoses Hydrocarbon derivatives O-glycosyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Primary alcohols Propargyl-type 1,3-dipolar organic compounds Secondary alcohols Sulfuric acid monoesters Acetal Alcohol Aliphatic heteromonocyclic compound Alkyl glycoside Alkyl sulfate Carboximidic acid Carboximidic acid derivative Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glycosphingolipid Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Monosaccharide O-glycosyl compound Organic 1,3-dipolar 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 Propargyl-type 1,3-dipolar organic compound Secondary alcohol Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Aliphatic heteromonocyclic compounds Solid logp 5.47 ALOGPS logs -5.80 ALOGPS logp 10.35 ChemAxon pka_strongest_acidic -2 ChemAxon pka_strongest_basic 2.43 ChemAxon iupac N-[(2S,3R,4E)-1-{[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]icosanimidic acid ChemAxon average_mass 836.22 ChemAxon mono_mass 835.584333735 ChemAxon smiles [H]\C(CCCCCCCCCCCCC)=C(\[H])[C@@]([H])(O)[C@]([H])(CO[C@]1([H])OC([H])(CO)[C@]([H])(O)C([H])(OS(O)(=O)=O)C1([H])O)N=C(O)CCCCCCCCCCCCCCCCCCC ChemAxon formula C44H85NO11S ChemAxon inchi InChI=1S/C44H85NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45-37(38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)36-54-44-42(50)43(56-57(51,52)53)41(49)39(35-46)55-44/h31,33,37-39,41-44,46-47,49-50H,3-30,32,34-36H2,1-2H3,(H,45,48)(H,51,52,53)/b33-31+/t37-,38+,39?,41-,42?,43?,44+/m0/s1 ChemAxon inchikey AURCBSWGPREGRQ-MSXRKHCASA-N ChemAxon polar_surface_area 195.57 ChemAxon refractivity 227.11 ChemAxon polarizability 101.83 ChemAxon rotatable_bond_count 39 ChemAxon acceptor_count 11 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::MsMs 1261045 Specdb::MsMs 1261046 Specdb::MsMs 1261047 Specdb::MsMs 1376164 Specdb::MsMs 1376165 Specdb::MsMs 1376166 BMDBP00080 Galactosylceramide sulfotransferase A6QNK1 GAL3ST1 Enzyme BMDBP00081 Arylsulfatase A Q08DD1 ARSA Enzyme