1.0 2016-10-03 18:12:17 UTC 2020-05-11 19:13:53 UTC BMDB0010709 BMDB10709 Galactosylceramide (d18:1/18:0) a-GalCer alpha-GalCer Cerebroside D-Galactosyl-N-acylsphingosine D-Galactosylceramide delta-Galactosyl-N-acylsphingosine delta-Galactosylceramide Gal-b-cer Gal-beta-1-1'cer Gal-beta-cer Galactocerebroside Galactosylceramide GalCer N-(Octadecanoyl)-1-b-galactosyl-sphing-4-enine N-(Octadecanoyl)-1-beta-galactosyl-sphing-4-enine N-[(4Z)-3-Hydroxy-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]octadecanimidate C42H81NO8 728.0944 727.596218573 N-[(4Z)-3-hydroxy-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]octadecanamide N-[(4Z)-3-hydroxy-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]octadecanamide CCCCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)\C=C/CCCCCCCCCCCCC InChI=1S/C42H81NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,35-37,39-42,44-45,47-49H,3-28,30,32-34H2,1-2H3,(H,43,46)/b31-29-/t35?,36?,37-,39+,40+,41-,42-/m1/s1 YMYQEDCYNANIPI-JAZRPXJTSA-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 Fatty acyl glycosides of mono- and disaccharides Hexoses 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 Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Fatty amide Glycosyl compound Glycosyl-n-acylsphingosine Hexose monosaccharide Hydrocarbon derivative Monosaccharide 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 Solid logp 8.13 ALOGPS logs -6.00 ALOGPS logp 9.98 ChemAxon pka_strongest_acidic 12.18 ChemAxon pka_strongest_basic 0.019 ChemAxon iupac N-[(4Z)-3-hydroxy-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]octadecanamide ChemAxon average_mass 728.0944 ChemAxon mono_mass 727.596218573 ChemAxon smiles CCCCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)\C=C/CCCCCCCCCCCCC ChemAxon formula C42H81NO8 ChemAxon inchi InChI=1S/C42H81NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,35-37,39-42,44-45,47-49H,3-28,30,32-34H2,1-2H3,(H,43,46)/b31-29-/t35?,36?,37-,39+,40+,41-,42-/m1/s1 ChemAxon inchikey YMYQEDCYNANIPI-JAZRPXJTSA-N ChemAxon polar_surface_area 148.71 ChemAxon refractivity 207.39 ChemAxon polarizability 92.22 ChemAxon rotatable_bond_count 35 ChemAxon acceptor_count 8 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 2272002 Specdb::MsMs 2272003 Specdb::MsMs 2272004 Specdb::MsMs 3069552 Specdb::MsMs 3069553 Specdb::MsMs 3069554 Specdb::CMs 765196 Specdb::CMs 765197 Specdb::CMs 765198 Specdb::CMs 765199 Specdb::CMs 765200 Specdb::CMs 765201 Specdb::CMs 765202 Specdb::CMs 765203 Specdb::CMs 765204 Specdb::CMs 765205 Specdb::CMs 765206 Specdb::CMs 765207 Specdb::CMs 765208 Specdb::CMs 765209 Specdb::CMs 765210 Specdb::CMs 765211 Specdb::CMs 765212 Specdb::CMs 765213 Specdb::CMs 765214 Specdb::CMs 765215 Specdb::CMs 765216 Specdb::CMs 765217 Specdb::CMs 765218 Specdb::CMs 765219 Specdb::CMs 765220 All Tissues Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 53480653 C02686 191324 24765745 FDB027859 BMDBP00080 Galactosylceramide sulfotransferase A6QNK1 GAL3ST1 Enzyme