2.0 2015-09-08 17:48:24 -0600 2015-09-08 17:48:24 -0600 ECMDB24014 M2MDB006131 3-O-Sulfogalactosylceramide (d18:1/24:0) 3-O-Sulphogalactosylceramide (D18:1/24:0) C48H93NO11S 892.317 891.646933513 [(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-{[(2S,3R,4E)-3-hydroxy-2-tetracosanamidooctadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid 3'-sulfogalactosylceramide CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC InChI=1S/C48H93NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h35,37,41-43,45-48,50-51,53-54H,3-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1 MEAZTWJVOWHKJM-CIAPRIGGSA-N logp 6.01 ALOGPS logs -6.63 ALOGPS solubility 2.09e-04 g/l ALOGPS logp 10.65 ChemAxon pka_strongest_acidic -1.9 ChemAxon pka_strongest_basic 0.025 ChemAxon iupac [(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-{[(2S,3R,4E)-3-hydroxy-2-tetracosanamidooctadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid ChemAxon average_mass 892.317 ChemAxon mono_mass 891.646933513 ChemAxon smiles CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC ChemAxon formula C48H93NO11S ChemAxon inchi InChI=1S/C48H93NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h35,37,41-43,45-48,50-51,53-54H,3-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1 ChemAxon inchikey MEAZTWJVOWHKJM-CIAPRIGGSA-N ChemAxon polar_surface_area 192.08 ChemAxon refractivity 244.99 ChemAxon polarizability 111.22 ChemAxon rotatable_bond_count 43 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 311811 Specdb::NmrOneD 311812 Specdb::NmrOneD 311813 Specdb::NmrOneD 311814 Specdb::NmrOneD 311815 Specdb::NmrOneD 311816 Specdb::NmrOneD 311817 Specdb::NmrOneD 311818 Specdb::NmrOneD 311819 Specdb::NmrOneD 311820 Specdb::NmrOneD 311821 Specdb::NmrOneD 311822 Specdb::NmrOneD 311823 Specdb::NmrOneD 311824 Specdb::NmrOneD 311825 Specdb::NmrOneD 311826 Specdb::NmrOneD 311827 Specdb::NmrOneD 311828 Specdb::NmrOneD 311829 Specdb::NmrOneD 311830 Specdb::MsMs 41828 Specdb::MsMs 41829 Specdb::MsMs 41830 Specdb::MsMs 42536 Specdb::MsMs 42537 Specdb::MsMs 42538