1.0 2016-10-03 18:27:02 UTC 2020-04-22 15:47:08 UTC BMDB0011887 BMDB11887 Ganglioside GM1 (d18:0/25:0) (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxypentacosylidene)amino]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate C81H148N2O31 1646.0366 1645.006606028 (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-pentacosanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-pentacosanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC InChI=1S/C81H148N2O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-61(94)83-53(54(91)40-38-36-34-32-30-28-18-16-14-12-10-8-6-2)49-105-77-69(101)67(99)72(59(47-87)108-77)111-79-70(102)75(114-81(80(103)104)43-55(92)62(82-51(4)90)74(113-81)63(95)56(93)44-84)73(60(48-88)109-79)112-76-52(42-50(3)89)71(65(97)58(46-86)106-76)110-78-68(100)66(98)64(96)57(45-85)107-78/h52-60,62-79,84-88,91-93,95-102H,5-49H2,1-4H3,(H,82,90)(H,83,94)(H,103,104)/t52-,53+,54-,55+,56-,57-,58-,59-,60-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71-,72-,73+,74?,75-,76+,77-,78+,79+,81+/m1/s1 NSTGRSBQZBUCHF-PXIOBHTASA-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 Acetamides Alkyl glycosides C-glucuronides C-glycosyl compounds Carboxylic acids Hydrocarbon derivatives Ketals Ketones Monocarboxylic acids and derivatives N-acyl amines N-acylneuraminic acids Neuraminic acids O-glycosyl compounds Oligosaccharides Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Secondary carboxylic acid amides Acetal Acetamide Alcohol Aliphatic heteromonocyclic compound Alkyl glycoside C-glucuronide C-glycosyl compound Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Fatty acyl Fatty acyl glycoside Fatty amide Glycosphingolipid Glycosyl compound Hydrocarbon derivative Ketal Ketone Monocarboxylic acid or derivatives N-acyl-amine N-acylneuraminic acid N-acylneuraminic acid or derivatives Neuraminic acid O-glycosyl compound Oligosaccharide Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Secondary carboxylic acid amide Aliphatic heteromonocyclic compounds Solid logp 3.46 ALOGPS logs -4.52 ALOGPS logp 6.32 ChemAxon pka_strongest_acidic 2.82 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-pentacosanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid ChemAxon average_mass 1646.0366 ChemAxon mono_mass 1645.006606028 ChemAxon smiles CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC ChemAxon formula C81H148N2O31 ChemAxon inchi InChI=1S/C81H148N2O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-61(94)83-53(54(91)40-38-36-34-32-30-28-18-16-14-12-10-8-6-2)49-105-77-69(101)67(99)72(59(47-87)108-77)111-79-70(102)75(114-81(80(103)104)43-55(92)62(82-51(4)90)74(113-81)63(95)56(93)44-84)73(60(48-88)109-79)112-76-52(42-50(3)89)71(65(97)58(46-86)106-76)110-78-68(100)66(98)64(96)57(45-85)107-78/h52-60,62-79,84-88,91-93,95-102H,5-49H2,1-4H3,(H,82,90)(H,83,94)(H,103,104)/t52-,53+,54-,55+,56-,57-,58-,59-,60-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71-,72-,73+,74?,75-,76+,77-,78+,79+,81+/m1/s1 ChemAxon inchikey NSTGRSBQZBUCHF-PXIOBHTASA-N ChemAxon polar_surface_area 528.55 ChemAxon refractivity 409.08 ChemAxon polarizability 186.17 ChemAxon rotatable_bond_count 61 ChemAxon acceptor_count 31 ChemAxon donor_count 19 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 5 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 2372046 Specdb::MsMs 2372047 Specdb::MsMs 2372048 Specdb::MsMs 2563182 Specdb::MsMs 2563183 Specdb::MsMs 2563184 53481163 FDB028556 35032202