1.0 2016-10-03 18:31:17 UTC 2020-04-22 15:48:12 UTC BMDB0012054 BMDB12054 Ganglioside GT3 (d18:0/16:0) (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxyhexadecylidene)amino]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-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 C79H140N4O37 1737.9615 1736.919641514 (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]-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexadecanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-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]-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexadecanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-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](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)CCCCCCCCCCCCCCC InChI=1S/C79H140N4O37/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(92)46(83-56(97)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)42-111-72-65(103)64(102)67(55(41-88)113-72)114-73-66(104)71(61(99)52(38-85)112-73)120-79(76(109)110)36-50(95)59(82-45(5)91)70(119-79)63(101)54(40-87)116-78(75(107)108)35-49(94)58(81-44(4)90)69(118-78)62(100)53(39-86)115-77(74(105)106)34-48(93)57(80-43(3)89)68(117-77)60(98)51(96)37-84/h46-55,57-73,84-88,92-96,98-104H,6-42H2,1-5H3,(H,80,89)(H,81,90)(H,82,91)(H,83,97)(H,105,106)(H,107,108)(H,109,110)/t46-,47+,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-,77+,78+,79-/m0/s1 PCLUABSPCQOPJZ-METACCFBSA-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 Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Ketals 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 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 0.77 ALOGPS logs -3.88 ALOGPS logp 0.32 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]-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexadecanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid ChemAxon average_mass 1737.9615 ChemAxon mono_mass 1736.919641514 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](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)CCCCCCCCCCCCCCC ChemAxon formula C79H140N4O37 ChemAxon inchi InChI=1S/C79H140N4O37/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(92)46(83-56(97)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)42-111-72-65(103)64(102)67(55(41-88)113-72)114-73-66(104)71(61(99)52(38-85)112-73)120-79(76(109)110)36-50(95)59(82-45(5)91)70(119-79)63(101)54(40-87)116-78(75(107)108)35-49(94)58(81-44(4)90)69(118-78)62(100)53(39-86)115-77(74(105)106)34-48(93)57(80-43(3)89)68(117-77)60(98)51(96)37-84/h46-55,57-73,84-88,92-96,98-104H,6-42H2,1-5H3,(H,80,89)(H,81,90)(H,82,91)(H,83,97)(H,105,106)(H,107,108)(H,109,110)/t46-,47+,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-,77+,78+,79-/m0/s1 ChemAxon inchikey PCLUABSPCQOPJZ-METACCFBSA-N ChemAxon polar_surface_area 664.51 ChemAxon refractivity 410.45 ChemAxon polarizability 187.59 ChemAxon rotatable_bond_count 58 ChemAxon acceptor_count 37 ChemAxon donor_count 24 ChemAxon physiological_charge -3 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 3053735 Specdb::MsMs 3053736 Specdb::MsMs 3053737 Specdb::MsMs 3116856 Specdb::MsMs 3116857 Specdb::MsMs 3116858 FDB028723 53481330