1.0 2016-10-03 18:26:55 UTC 2020-04-22 15:47:06 UTC BMDB0011881 BMDB11881 Ganglioside GM1 (d18:0/20:0) (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-hydroxyicosylidene)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 C76H138N2O31 1575.9037 1574.928355708 (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-icosanamidooctadecyl]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-icosanamidooctadecyl]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 CCCCCCCCCCCCCCCCCCCC(=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/C76H138N2O31/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-56(89)78-48(49(86)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)44-100-72-64(96)62(94)67(54(42-82)103-72)106-74-65(97)70(109-76(75(98)99)38-50(87)57(77-46(4)85)69(108-76)58(90)51(88)39-79)68(55(43-83)104-74)107-71-47(37-45(3)84)66(60(92)53(41-81)101-71)105-73-63(95)61(93)59(91)52(40-80)102-73/h47-55,57-74,79-83,86-88,90-97H,5-44H2,1-4H3,(H,77,85)(H,78,89)(H,98,99)/t47-,48+,49-,50+,51-,52-,53-,54-,55-,57-,58-,59+,60+,61+,62-,63-,64-,65-,66-,67-,68+,69?,70-,71+,72-,73+,74+,76+/m1/s1 VEJUBWNJMJQFNN-KFTCUWJOSA-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 2.55 ALOGPS logs -4.09 ALOGPS logp 4.09 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-icosanamidooctadecyl]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 1575.9037 ChemAxon mono_mass 1574.928355708 ChemAxon smiles CCCCCCCCCCCCCCCCCCCC(=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 C76H138N2O31 ChemAxon inchi InChI=1S/C76H138N2O31/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-56(89)78-48(49(86)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)44-100-72-64(96)62(94)67(54(42-82)103-72)106-74-65(97)70(109-76(75(98)99)38-50(87)57(77-46(4)85)69(108-76)58(90)51(88)39-79)68(55(43-83)104-74)107-71-47(37-45(3)84)66(60(92)53(41-81)101-71)105-73-63(95)61(93)59(91)52(40-80)102-73/h47-55,57-74,79-83,86-88,90-97H,5-44H2,1-4H3,(H,77,85)(H,78,89)(H,98,99)/t47-,48+,49-,50+,51-,52-,53-,54-,55-,57-,58-,59+,60+,61+,62-,63-,64-,65-,66-,67-,68+,69?,70-,71+,72-,73+,74+,76+/m1/s1 ChemAxon inchikey VEJUBWNJMJQFNN-KFTCUWJOSA-N ChemAxon polar_surface_area 528.55 ChemAxon refractivity 386.07 ChemAxon polarizability 175.4 ChemAxon rotatable_bond_count 56 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 3036305 Specdb::MsMs 3036306 Specdb::MsMs 3036307 Specdb::MsMs 3104009 Specdb::MsMs 3104010 Specdb::MsMs 3104011 FDB028550 53481157