1.0 2016-10-03 18:29:40 UTC 2020-04-22 15:47:48 UTC BMDB0011993 BMDB11993 Ganglioside GT1c (d18:0/14:0) (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxytetradecylidene)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-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 C92H160N4O47 2074.2534 2073.025288374 (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-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tetradecanamidooctadecyl]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-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-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tetradecanamidooctadecyl]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-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]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](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 InChI=1S/C92H160N4O47/c1-7-9-11-13-15-17-19-20-22-23-25-27-29-31-51(108)50(96-62(113)32-30-28-26-24-21-18-16-14-12-10-8-2)44-130-84-74(122)72(120)77(60(42-102)133-84)136-86-75(123)82(78(61(43-103)134-86)137-83-49(33-45(3)104)76(68(116)57(39-99)131-83)135-85-73(121)71(119)67(115)56(38-98)132-85)143-92(89(128)129)36-54(111)65(95-48(6)107)81(142-92)70(118)59(41-101)139-91(88(126)127)35-53(110)64(94-47(5)106)80(141-91)69(117)58(40-100)138-90(87(124)125)34-52(109)63(93-46(4)105)79(140-90)66(114)55(112)37-97/h49-61,63-86,97-103,108-112,114-123H,7-44H2,1-6H3,(H,93,105)(H,94,106)(H,95,107)(H,96,113)(H,124,125)(H,126,127)(H,128,129)/t49-,50+,51-,52+,53+,54+,55-,56-,57-,58-,59-,60-,61-,63-,64-,65-,66-,67+,68+,69-,70-,71+,72-,73-,74-,75-,76-,77-,78+,79?,80?,81?,82-,83+,84-,85+,86+,90-,91-,92+/m1/s1 LTMIGSBJGKEJHJ-PUWRRMHASA-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 0.19 ALOGPS logs -2.84 ALOGPS logp -3.4 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-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tetradecanamidooctadecyl]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-hydroxyoxane-2-carboxylic acid ChemAxon average_mass 2074.2534 ChemAxon mono_mass 2073.025288374 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]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](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 ChemAxon formula C92H160N4O47 ChemAxon inchi InChI=1S/C92H160N4O47/c1-7-9-11-13-15-17-19-20-22-23-25-27-29-31-51(108)50(96-62(113)32-30-28-26-24-21-18-16-14-12-10-8-2)44-130-84-74(122)72(120)77(60(42-102)133-84)136-86-75(123)82(78(61(43-103)134-86)137-83-49(33-45(3)104)76(68(116)57(39-99)131-83)135-85-73(121)71(119)67(115)56(38-98)132-85)143-92(89(128)129)36-54(111)65(95-48(6)107)81(142-92)70(118)59(41-101)139-91(88(126)127)35-53(110)64(94-47(5)106)80(141-91)69(117)58(40-100)138-90(87(124)125)34-52(109)63(93-46(4)105)79(140-90)66(114)55(112)37-97/h49-61,63-86,97-103,108-112,114-123H,7-44H2,1-6H3,(H,93,105)(H,94,106)(H,95,107)(H,96,113)(H,124,125)(H,126,127)(H,128,129)/t49-,50+,51-,52+,53+,54+,55-,56-,57-,58-,59-,60-,61-,63-,64-,65-,66-,67+,68+,69-,70-,71+,72-,73-,74-,75-,76-,77-,78+,79?,80?,81?,82-,83+,84-,85+,86+,90-,91-,92+/m1/s1 ChemAxon inchikey LTMIGSBJGKEJHJ-PUWRRMHASA-N ChemAxon polar_surface_area 819.65 ChemAxon refractivity 479.01 ChemAxon polarizability 218.21 ChemAxon rotatable_bond_count 64 ChemAxon acceptor_count 47 ChemAxon donor_count 29 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon number_of_rings 7 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 2368071 Specdb::MsMs 2368072 Specdb::MsMs 2368073 Specdb::MsMs 2567668 Specdb::MsMs 2567669 Specdb::MsMs 2567670 Specdb::NmrOneD 95207 Specdb::NmrOneD 95208 Specdb::NmrOneD 95209 Specdb::NmrOneD 95210 Specdb::NmrOneD 95211 Specdb::NmrOneD 95212 Specdb::NmrOneD 95213 Specdb::NmrOneD 95214 Specdb::NmrOneD 95215 Specdb::NmrOneD 95216 Specdb::NmrOneD 95217 Specdb::NmrOneD 95218 Specdb::NmrOneD 95219 Specdb::NmrOneD 95220 Specdb::NmrOneD 95221 Specdb::NmrOneD 95222 Specdb::NmrOneD 95223 Specdb::NmrOneD 95224 Specdb::NmrOneD 95225 Specdb::NmrOneD 95226 FDB028662 53481269