1.0 2016-10-03 18:21:25 UTC 2020-04-22 15:45:30 UTC BMDB0011593 BMDB11593 Lactosylcermide (d18:1/20:0) LacCer(d18:1/20:0) N-(Eicosanoyl)-1-b-lactosyl-sphing-4-enine 1-O-(4-O-b-D-Galactopyranosyl-b-D-glucopyranosyl)-ceramide 1-O-(4-O-beta-D-Galactopyranosyl-beta-glucopyranosyl)ceramide 1-O-(4-O-beta-D-Galactopyranosyl-beta-D-glucopyranosyl)-ceramide beta-D-Galactosyl-1,4-beta-D-glucosylceramide beta-D-Galactosyl-1,4-beta-D-glucosramide C20 Lactosyl ceramide CDH CDW17 Antigen Cytolipin H D-Galactosyl-1,4-beta-D-glucosylceramide D-Galactosyl-1-beta-D-glucosylceramide Gal-beta1->4GLC-beta1->1'cer LacC,4-beta-D-glucosylceramide LacCer Lactosyl ceramide (d18:1/20:0) Lactosyl-N-acylsphingosine Lactosylceramide N-(Eicosanoyl)-1-beta-lactosyl-sphing-4-enine N-(Hexadecanoyl)-1-b-lactosyl-sphing-4-enine N-(Hexadecanoyl)-1-beta-lactosyl-sphing-4-enine b-D-Galactosyl-(1->4)-b-D-glucosyl-(11)-N-eicosanoylsphingosine β-D-Galactosyl-(1->4)-β-D-glucosyl-(11)-N-eicosanoylsphingosine LacCer d18:1/20:0 Lactosylceramide (d18:1,C20:0) Lactosylceramide (d18:1/20:0) Lactosylceramide(d18:1/20:0) C50H95NO13 918.2882 917.680342131 N-[(2S,3R,4E)-1-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]icosanamide N-[(2S,3R,4E)-1-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]icosanamide [H][C@@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC InChI=1S/C50H95NO13/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(55)51-38(39(54)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)37-61-49-47(60)45(58)48(41(36-53)63-49)64-50-46(59)44(57)43(56)40(35-52)62-50/h31,33,38-41,43-50,52-54,56-60H,3-30,32,34-37H2,1-2H3,(H,51,55)/b33-31+/t38-,39+,40+,41+,43-,44-,45+,46+,47+,48+,49+,50-/m0/s1 FGJIXPPBZNPEHW-CRMMDXJYSA-N belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-aminopurines Aminopyrimidines and derivatives Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Imidazoles Organopnictogen compounds Primary amines 6-aminopurine Amine Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Heteroaromatic compound Hydrocarbon derivative Imidazole Organic nitrogen compound Organonitrogen compound Organopnictogen compound Primary amine Pyrimidine Aromatic heteropolycyclic compounds a small molecule methyladenine Solid logp 6.64 ALOGPS logs -5.30 ALOGPS logp 9.1 ChemAxon pka_strongest_acidic 11.92 ChemAxon pka_strongest_basic -3 ChemAxon iupac N-[(2S,3R,4E)-1-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]icosanamide ChemAxon average_mass 918.2882 ChemAxon mono_mass 917.680342131 ChemAxon smiles [H][C@@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)(NC(=O)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC ChemAxon formula C50H95NO13 ChemAxon inchi InChI=1S/C50H95NO13/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(55)51-38(39(54)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)37-61-49-47(60)45(58)48(41(36-53)63-49)64-50-46(59)44(57)43(56)40(35-52)62-50/h31,33,38-41,43-50,52-54,56-60H,3-30,32,34-37H2,1-2H3,(H,51,55)/b33-31+/t38-,39+,40+,41+,43-,44-,45+,46+,47+,48+,49+,50-/m0/s1 ChemAxon inchikey FGJIXPPBZNPEHW-CRMMDXJYSA-N ChemAxon polar_surface_area 227.86 ChemAxon refractivity 249.01 ChemAxon polarizability 111.95 ChemAxon rotatable_bond_count 40 ChemAxon acceptor_count 13 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 298873 Specdb::MsMs 298874 Specdb::MsMs 298875 Specdb::MsMs 340756 Specdb::MsMs 340757 Specdb::MsMs 340758 Specdb::MsMs 2293164 Specdb::MsMs 2293165 Specdb::MsMs 2293166 Specdb::MsMs 2645469 Specdb::MsMs 2645470 Specdb::MsMs 2645471 FDB028306 53481000 84761 C01290