1.0 2016-10-03 18:30:45 UTC 2020-04-22 15:48:04 UTC BMDB0012033 BMDB12033 Ganglioside GT2 (d18:0/24:1(15Z)) (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(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-{[(15Z)-1-hydroxytetracos-15-en-1-ylidene]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-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 C96H168N4O42 2050.3627 2049.11331552 (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-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]-5-acetamido-4-hydroxyoxan-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-[(15Z)-tetracos-15-enamido]octadecyl]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-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]-5-acetamido-4-hydroxyoxan-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-[(15Z)-tetracos-15-enamido]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid CCCCCCCCCCCCCCC[C@@H](O)[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](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(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC InChI=1S/C96H168N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(116)100-59(60(111)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-131-89-80(123)79(122)82(68(51-105)133-89)135-90-81(124)87(83(69(52-106)134-90)136-88-58(43-54(3)107)74(117)76(119)65(48-102)132-88)142-96(93(129)130)46-63(114)73(99-57(6)110)86(141-96)78(121)67(50-104)138-95(92(127)128)45-62(113)72(98-56(5)109)85(140-95)77(120)66(49-103)137-94(91(125)126)44-61(112)71(97-55(4)108)84(139-94)75(118)64(115)47-101/h21-22,58-69,71-90,101-106,111-115,117-124H,7-20,23-53H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,116)(H,125,126)(H,127,128)(H,129,130)/b22-21-/t58-,59+,60-,61+,62+,63+,64-,65-,66-,67-,68-,69-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80-,81-,82-,83+,84?,85?,86?,87-,88+,89-,90+,94-,95-,96+/m1/s1 HJLJMZDNJZEHFU-XGQAVTQPSA-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 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 Tricarboxylic acids and derivatives 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 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 Tricarboxylic acid or derivatives Aliphatic heteromonocyclic compounds Solid logp 1.55 ALOGPS logs -4.30 ALOGPS logp 2.48 ChemAxon pka_strongest_acidic 2.26 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-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]-5-acetamido-4-hydroxyoxan-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-[(15Z)-tetracos-15-enamido]octadecyl]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 2050.3627 ChemAxon mono_mass 2049.11331552 ChemAxon smiles CCCCCCCCCCCCCCC[C@@H](O)[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](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(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC ChemAxon formula C96H168N4O42 ChemAxon inchi InChI=1S/C96H168N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(116)100-59(60(111)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-131-89-80(123)79(122)82(68(51-105)133-89)135-90-81(124)87(83(69(52-106)134-90)136-88-58(43-54(3)107)74(117)76(119)65(48-102)132-88)142-96(93(129)130)46-63(114)73(99-57(6)110)86(141-96)78(121)67(50-104)138-95(92(127)128)45-62(113)72(98-56(5)109)85(140-95)77(120)66(49-103)137-94(91(125)126)44-61(112)71(97-55(4)108)84(139-94)75(118)64(115)47-101/h21-22,58-69,71-90,101-106,111-115,117-124H,7-20,23-53H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,116)(H,125,126)(H,127,128)(H,129,130)/b22-21-/t58-,59+,60-,61+,62+,63+,64-,65-,66-,67-,68-,69-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80-,81-,82-,83+,84?,85?,86?,87-,88+,89-,90+,94-,95-,96+/m1/s1 ChemAxon inchikey HJLJMZDNJZEHFU-XGQAVTQPSA-N ChemAxon polar_surface_area 740.5 ChemAxon refractivity 493.72 ChemAxon polarizability 222.8 ChemAxon rotatable_bond_count 70 ChemAxon acceptor_count 42 ChemAxon donor_count 26 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon number_of_rings 6 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 2797190 Specdb::MsMs 2797191 Specdb::MsMs 2797192 Specdb::MsMs 2881871 Specdb::MsMs 2881872 Specdb::MsMs 2881873 FDB028702 53481309