1.0 2016-10-03 18:31:11 UTC 2020-04-22 15:48:10 UTC BMDB0012050 BMDB12050 Ganglioside GT2 (d18:1/26:0) (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-[(1-hydroxyhexacosylidene)amino]octadec-4-en-1-yl]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 C98H172N4O42 2078.4159 2077.144615648 (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)-6-{[(2S,3R,4E)-2-hexacosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-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)-6-{[(2S,3R,4E)-2-hexacosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid CCCCCCCCCCCCCCCCCCCCCCCCCC(=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](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)[C@H](O)\C=C\CCCCCCCCCCCCC InChI=1S/C98H172N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(118)102-61(62(113)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)55-133-91-82(125)81(124)84(70(53-107)135-91)137-92-83(126)89(85(71(54-108)136-92)138-90-60(45-56(3)109)76(119)78(121)67(50-104)134-90)144-98(95(131)132)48-65(116)75(101-59(6)112)88(143-98)80(123)69(52-106)140-97(94(129)130)47-64(115)74(100-58(5)111)87(142-97)79(122)68(51-105)139-96(93(127)128)46-63(114)73(99-57(4)110)86(141-96)77(120)66(117)49-103/h41,43,60-71,73-92,103-108,113-117,119-126H,7-40,42,44-55H2,1-6H3,(H,99,110)(H,100,111)(H,101,112)(H,102,118)(H,127,128)(H,129,130)(H,131,132)/b43-41+/t60-,61+,62-,63+,64+,65+,66-,67-,68-,69-,70-,71-,73-,74-,75-,76-,77-,78+,79-,80-,81-,82-,83-,84-,85+,86?,87?,88?,89-,90+,91-,92+,96-,97-,98+/m1/s1 TVRZXCILWOMSRO-DVGDKVEESA-N belongs to the class of organic compounds known as gangliosides. These are lipid molecules composed of a glycosphingolipid (ceramide and saccharide) with one or more sialic acids linked on the sugar chain. They are usually oligoglycosylceramides derived from lactosylceramide and containing a sialic acid residue such as N-acetylneuraminic acid. Organic compounds Lipids and lipid-like molecules Sphingolipids Glycosphingolipids Gangliosides Acetamides Alkyl glycosides C-glucuronides C-glycosyl compounds Carboxylic acids Glycosyl-N-acylsphingosines 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 Glycosyl compound Glycosyl-n-acylsphingosine Hydrocarbon derivative Ketal Ketone N-acyl-amine N-acylneuraminic acid N-acylneuraminic acid or derivatives Neuaca2-3galb1-4glcb-cer_backbone 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 1.80 ALOGPS logs -4.44 ALOGPS logp 3.52 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)-6-{[(2S,3R,4E)-2-hexacosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid ChemAxon average_mass 2078.4159 ChemAxon mono_mass 2077.144615648 ChemAxon smiles CCCCCCCCCCCCCCCCCCCCCCCCCC(=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](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)[C@H](O)\C=C\CCCCCCCCCCCCC ChemAxon formula C98H172N4O42 ChemAxon inchi InChI=1S/C98H172N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(118)102-61(62(113)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)55-133-91-82(125)81(124)84(70(53-107)135-91)137-92-83(126)89(85(71(54-108)136-92)138-90-60(45-56(3)109)76(119)78(121)67(50-104)134-90)144-98(95(131)132)48-65(116)75(101-59(6)112)88(143-98)80(123)69(52-106)140-97(94(129)130)47-64(115)74(100-58(5)111)87(142-97)79(122)68(51-105)139-96(93(127)128)46-63(114)73(99-57(4)110)86(141-96)77(120)66(117)49-103/h41,43,60-71,73-92,103-108,113-117,119-126H,7-40,42,44-55H2,1-6H3,(H,99,110)(H,100,111)(H,101,112)(H,102,118)(H,127,128)(H,129,130)(H,131,132)/b43-41+/t60-,61+,62-,63+,64+,65+,66-,67-,68-,69-,70-,71-,73-,74-,75-,76-,77-,78+,79-,80-,81-,82-,83-,84-,85+,86?,87?,88?,89-,90+,91-,92+,96-,97-,98+/m1/s1 ChemAxon inchikey TVRZXCILWOMSRO-DVGDKVEESA-N ChemAxon polar_surface_area 740.5 ChemAxon refractivity 502.77 ChemAxon polarizability 227.16 ChemAxon rotatable_bond_count 72 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 53481326