1.0 2016-10-03 18:25:57 UTC 2020-04-22 15:46:51 UTC BMDB0011840 BMDB11840 Ganglioside GD2 (d18:0/18:0) (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxyoctadecylidene)amino]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate C79H141N3O34 1676.9645 1675.939648675 (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-octadecanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-octadecanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid CCCCCCCCCCCCCCCCCC(=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]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)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(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC InChI=1S/C79H141N3O34/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(95)82-49(50(91)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-107-74-66(101)65(100)68(56(42-86)109-74)111-75-67(102)72(69(57(43-87)110-75)112-73-48(36-45(3)88)61(96)63(98)54(40-84)108-73)116-79(77(105)106)38-52(93)60(81-47(5)90)71(115-79)64(99)55(41-85)113-78(76(103)104)37-51(92)59(80-46(4)89)70(114-78)62(97)53(94)39-83/h48-57,59-75,83-87,91-94,96-102H,6-44H2,1-5H3,(H,80,89)(H,81,90)(H,82,95)(H,103,104)(H,105,106)/t48-,49+,50-,51+,52+,53-,54-,55-,56-,57-,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,69+,70?,71?,72-,73+,74-,75+,78-,79+/m1/s1 CYANFPFNQFQCDV-XEVAWAFOSA-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 Dicarboxylic acids and derivatives Hydrocarbon derivatives Ketals Ketones 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 Dicarboxylic acid or derivatives Fatty acyl Fatty acyl glycoside Fatty amide Glycosphingolipid Glycosyl compound Hydrocarbon derivative Ketal Ketone 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 1.63 ALOGPS logs -4.00 ALOGPS logp 2.57 ChemAxon pka_strongest_acidic 2.46 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-octadecanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid ChemAxon average_mass 1676.9645 ChemAxon mono_mass 1675.939648675 ChemAxon smiles CCCCCCCCCCCCCCCCCC(=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]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)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(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC ChemAxon formula C79H141N3O34 ChemAxon inchi InChI=1S/C79H141N3O34/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(95)82-49(50(91)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-107-74-66(101)65(100)68(56(42-86)109-74)111-75-67(102)72(69(57(43-87)110-75)112-73-48(36-45(3)88)61(96)63(98)54(40-84)108-73)116-79(77(105)106)38-52(93)60(81-47(5)90)71(115-79)64(99)55(41-85)113-78(76(103)104)37-51(92)59(80-46(4)89)70(114-78)62(97)53(94)39-83/h48-57,59-75,83-87,91-94,96-102H,6-44H2,1-5H3,(H,80,89)(H,81,90)(H,82,95)(H,103,104)(H,105,106)/t48-,49+,50-,51+,52+,53-,54-,55-,56-,57-,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,69+,70?,71?,72-,73+,74-,75+,78-,79+/m1/s1 ChemAxon inchikey CYANFPFNQFQCDV-XEVAWAFOSA-N ChemAxon polar_surface_area 594.95 ChemAxon refractivity 404.73 ChemAxon polarizability 184.29 ChemAxon rotatable_bond_count 58 ChemAxon acceptor_count 34 ChemAxon donor_count 21 ChemAxon physiological_charge -2 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 2272038 Specdb::MsMs 2272039 Specdb::MsMs 2272040 Specdb::MsMs 3069474 Specdb::MsMs 3069475 Specdb::MsMs 3069476 35032155 FDB028509 131750674