1.0 2016-10-03 18:21:26 UTC 2020-04-22 15:45:30 UTC BMDB0011594 BMDB11594 Lactosylceramide (d18:1/22:0) β-LacCer CDH LacCer d18:1/22:0 LacCer(d18:1/22:0) Lactosylceramide Lactosylceramide (d18:1,C22:0) Lactosylceramide (d18:1/22:0) Lactosylceramide(d18:1/22:0) N-(Docosanoyl)-1-beta-lactosyl-4-sphingenine N-(Docosanoyl)-1-beta-lactosyl-D-erythro-sphingosine N-(Docosanoyl)-1-beta-lactosyl-D-sphingosine N-(Docosanoyl)-1-beta-lactosyl-erythro-4-sphingenine N-(Docosanoyl)-1-beta-lactosyl-sphing-4-enine N-(Docosanoyl)-1-beta-lactosyl-sphingenine N-(Docosanoyl)-1-beta-lactosyl-sphingosine N-(Docosanoyl)-1-β-lactosyl-4-sphingenine N-(Docosanoyl)-1-β-lactosyl-D-erythro-sphingosine N-(Docosanoyl)-1-β-lactosyl-D-sphingosine N-(Docosanoyl)-1-β-lactosyl-erythro-4-sphingenine N-(Docosanoyl)-1-β-lactosyl-sphing-4-enine N-(Docosanoyl)-1-β-lactosyl-sphingenine N-(Docosanoyl)-1-β-lactosyl-sphingosine N-[(2S,3R,4E)-1-{[4-O-(b-D-galactopyranosyl)-b-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]docosanamide N-[(2S,3R,4E)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]docosanamide N-[(2S,3R,4E)-1-{[4-O-(β-D-galactopyranosyl)-β-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]docosanamide b-D-Galactosyl-(1->4)-b-D-glucosyl-N-(docosanoyl)sphingosine b-LacCer b-Lactosyl-N-(docosanoyl)sphingosine b-Lactosylceramide beta-D-Galactosyl-(1->4)-beta-D-glucosyl-N-(docosanoyl)sphingosine beta-LacCer beta-Lactosyl-N-(docosanoyl)sphingosine beta-Lactosylceramide β-D-Galactosyl-(1->4)-β-D-glucosyl-N-(docosanoyl)sphingosine β-Lactosyl-N-(docosanoyl)sphingosine β-Lactosylceramide C52H99NO13 946.3414 945.711642259 N-[(2S,3R,4E)-1-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]docosanamide CDH [H][C@@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC InChI=1S/C52H99NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(57)53-40(41(56)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)39-63-51-49(62)47(60)50(43(38-55)65-51)66-52-48(61)46(59)45(58)42(37-54)64-52/h33,35,40-43,45-52,54-56,58-62H,3-32,34,36-39H2,1-2H3,(H,53,57)/b35-33+/t40-,41+,42+,43+,45-,46-,47+,48+,49+,50+,51+,52-/m0/s1 QYWVASPEUXEHSY-NNRNTGNWSA-N belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety. Organic compounds Lipids and lipid-like molecules Sphingolipids Glycosphingolipids Glycosyl-N-acylsphingosines Acetals Alkyl glycosides Carbonyl compounds Disaccharides Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives N-acyl amines O-glycosyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Secondary carboxylic acid amides Acetal Alcohol Aliphatic heteromonocyclic compound Alkyl glycoside Carbonyl group Carboxamide group Carboxylic acid derivative Disaccharide Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Fatty amide Glycosyl compound Glycosyl-n-acylsphingosine Hydrocarbon derivative N-acyl-amine O-glycosyl compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Secondary carboxylic acid amide Aliphatic heteromonocyclic compounds beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylsphingosine Solid logp 7.05 ALOGPS logs -5.48 ALOGPS logp 9.99 ChemAxon pka_strongest_acidic 11.92 ChemAxon pka_strongest_basic -3 ChemAxon iupac N-[(2S,3R,4E)-1-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]docosanamide ChemAxon average_mass 946.3414 ChemAxon mono_mass 945.711642259 ChemAxon smiles [H][C@@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC ChemAxon formula C52H99NO13 ChemAxon inchi InChI=1S/C52H99NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(57)53-40(41(56)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)39-63-51-49(62)47(60)50(43(38-55)65-51)66-52-48(61)46(59)45(58)42(37-54)64-52/h33,35,40-43,45-52,54-56,58-62H,3-32,34,36-39H2,1-2H3,(H,53,57)/b35-33+/t40-,41+,42+,43+,45-,46-,47+,48+,49+,50+,51+,52-/m0/s1 ChemAxon inchikey QYWVASPEUXEHSY-NNRNTGNWSA-N ChemAxon polar_surface_area 227.86 ChemAxon refractivity 258.21 ChemAxon polarizability 116.28 ChemAxon rotatable_bond_count 42 ChemAxon acceptor_count 13 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 294907 Specdb::MsMs 294908 Specdb::MsMs 294909 Specdb::MsMs 335776 Specdb::MsMs 335777 Specdb::MsMs 335778 Specdb::MsMs 2313368 Specdb::MsMs 2313369 Specdb::MsMs 2313370 Specdb::MsMs 2652233 Specdb::MsMs 2652234 Specdb::MsMs 2652235 FDB028307 52921641 62109