1.0 2016-10-03 18:35:58 UTC 2020-04-22 15:49:36 UTC BMDB0012313 BMDB12313 3-O-Sulfogalactosylceramide (d18:1/16:0) 3-O-Sulphogalactosylceramide (D18:1/16:0) N-[(2S,3R,4E)-1-{[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexadecanimidate N-[(2S,3R,4E)-1-{[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulphooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexadecanimidate N-[(2S,3R,4E)-1-{[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulphooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexadecanimidic acid C40H77NO11S 780.11 779.521733477 N-[(2S,3R,4E)-1-{[(2R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexadecanimidic acid N-[(2S,3R,4E)-1-{[(2R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexadecanimidic 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)CCCCCCCCCCCCCCC InChI=1S/C40H77NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-50-40-38(46)39(52-53(47,48)49)37(45)35(31-42)51-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-46H,3-26,28,30-32H2,1-2H3,(H,41,44)(H,47,48,49)/b29-27+/t33-,34+,35?,37-,38?,39?,40+/m0/s1 CJGVDSGIQZDLDO-JRIZINFMSA-N Solid logp 4.83 ALOGPS logs -5.28 ALOGPS logp 8.57 ChemAxon pka_strongest_acidic -2 ChemAxon pka_strongest_basic 2.43 ChemAxon iupac N-[(2S,3R,4E)-1-{[(2R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexadecanimidic acid ChemAxon average_mass 780.11 ChemAxon mono_mass 779.521733477 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)CCCCCCCCCCCCCCC ChemAxon formula C40H77NO11S ChemAxon inchi InChI=1S/C40H77NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-50-40-38(46)39(52-53(47,48)49)37(45)35(31-42)51-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-46H,3-26,28,30-32H2,1-2H3,(H,41,44)(H,47,48,49)/b29-27+/t33-,34+,35?,37-,38?,39?,40+/m0/s1 ChemAxon inchikey CJGVDSGIQZDLDO-JRIZINFMSA-N ChemAxon polar_surface_area 195.57 ChemAxon refractivity 208.7 ChemAxon polarizability 92.92 ChemAxon rotatable_bond_count 35 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 1268467 Specdb::MsMs 1268468 Specdb::MsMs 1268469 Specdb::MsMs 1383496 Specdb::MsMs 1383497 Specdb::MsMs 1383498 BMDBP00080 Galactosylceramide sulfotransferase A6QNK1 GAL3ST1 Enzyme BMDBP00081 Arylsulfatase A Q08DD1 ARSA Enzyme