1.0 2016-10-03 18:36:04 UTC 2020-04-22 15:49:38 UTC BMDB0012317 BMDB12317 3-O-Sulfogalactosylceramide (d18:1/18:1(9Z)) 3-O-Sulphogalactosylceramide (D18:1/18:1(9Z)) (9Z)-N-[(2S,3R,4E)-1-{[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadec-9-enimidate (9Z)-N-[(2S,3R,4E)-1-{[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulphooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadec-9-enimidate (9Z)-N-[(2S,3R,4E)-1-{[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulphooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadec-9-enimidic acid C42H79NO11S 806.15 805.537383542 (9Z)-N-[(2S,3R,4E)-1-{[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadec-9-enimidic acid (9Z)-N-[(2S,3R,4E)-1-{[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadec-9-enimidic acid [H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=N[C@@]([H])(CO[C@]1([H])OC([H])(CO)[C@]([H])(O)C([H])(OS(O)(=O)=O)C1([H])O)[C@]([H])(O)C(\[H])=C(/[H])CCCCCCCCCCCCC InChI=1S/C42H79NO11S/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/h17-18,29,31,35-37,39-42,44-45,47-48H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)(H,49,50,51)/b18-17-,31-29+/t35-,36+,37?,39-,40?,41?,42+/m0/s1 NXJDPFSYOMFVES-DXRRQOOCSA-N Solid logp 5.16 ALOGPS logs -5.47 ALOGPS logp 9.1 ChemAxon pka_strongest_acidic -2 ChemAxon pka_strongest_basic 2.44 ChemAxon iupac (9Z)-N-[(2S,3R,4E)-1-{[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadec-9-enimidic acid ChemAxon average_mass 806.15 ChemAxon mono_mass 805.537383542 ChemAxon smiles [H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=N[C@@]([H])(CO[C@]1([H])OC([H])(CO)[C@]([H])(O)C([H])(OS(O)(=O)=O)C1([H])O)[C@]([H])(O)C(\[H])=C(/[H])CCCCCCCCCCCCC ChemAxon formula C42H79NO11S ChemAxon inchi InChI=1S/C42H79NO11S/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/h17-18,29,31,35-37,39-42,44-45,47-48H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)(H,49,50,51)/b18-17-,31-29+/t35-,36+,37?,39-,40?,41?,42+/m0/s1 ChemAxon inchikey NXJDPFSYOMFVES-DXRRQOOCSA-N ChemAxon polar_surface_area 195.57 ChemAxon refractivity 219.02 ChemAxon polarizability 95.63 ChemAxon rotatable_bond_count 36 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 1250776 Specdb::MsMs 1250777 Specdb::MsMs 1250778 Specdb::MsMs 1366069 Specdb::MsMs 1366070 Specdb::MsMs 1366071 BMDBP00080 Galactosylceramide sulfotransferase A6QNK1 GAL3ST1 Enzyme BMDBP00081 Arylsulfatase A Q08DD1 ARSA Enzyme