1.0 2016-10-03 18:12:23 UTC 2020-05-11 19:13:57 UTC BMDB0010714 BMDB10714 Galactosylceramide (d18:1/18:1(9Z)) 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-(9Z-Octadecenoyl)-1-b-galactosyl-sphing-4-enine N-(9Z-Octadecenoyl)-1-beta-galactosyl-sphing-4-enine (9Z)-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]octadec-9-enimidate C42H79NO8 726.0786 725.580568509 (9Z)-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]octadec-9-enamide (9Z)-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]octadec-9-enamide CCCCCCCCCCCCC\C=C/C(O)C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/CCCCCCCC InChI=1S/C42H79NO8/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/h17-18,29,31,35-37,39-42,44-45,47-49H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)/b18-17-,31-29-/t35?,36?,37-,39+,40+,41-,42-/m1/s1 MVGFIPNJBNBHNC-XJPHKABUSA-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 8.12 ALOGPS logs -5.91 ALOGPS logp 9.62 ChemAxon pka_strongest_acidic 12.18 ChemAxon pka_strongest_basic 0.019 ChemAxon iupac (9Z)-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]octadec-9-enamide ChemAxon average_mass 726.0786 ChemAxon mono_mass 725.580568509 ChemAxon smiles CCCCCCCCCCCCC\C=C/C(O)C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/CCCCCCCC ChemAxon formula C42H79NO8 ChemAxon inchi InChI=1S/C42H79NO8/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/h17-18,29,31,35-37,39-42,44-45,47-49H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)/b18-17-,31-29-/t35?,36?,37-,39+,40+,41-,42-/m1/s1 ChemAxon inchikey MVGFIPNJBNBHNC-XJPHKABUSA-N ChemAxon polar_surface_area 148.71 ChemAxon refractivity 208.51 ChemAxon polarizability 90.7 ChemAxon rotatable_bond_count 34 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 2787598 Specdb::MsMs 2787599 Specdb::MsMs 2787600 Specdb::MsMs 2917943 Specdb::MsMs 2917944 Specdb::MsMs 2917945 Specdb::CMs 763610 Specdb::CMs 763611 Specdb::CMs 763612 Specdb::CMs 763613 Specdb::CMs 763614 Specdb::CMs 763615 Specdb::CMs 763616 Specdb::CMs 763617 Specdb::CMs 763618 Specdb::CMs 763619 Specdb::CMs 763620 Specdb::CMs 763621 Specdb::CMs 763622 Specdb::CMs 763623 Specdb::CMs 763624 Specdb::CMs 763625 Specdb::CMs 763626 Specdb::CMs 763627 Specdb::CMs 763628 Specdb::CMs 763629 Specdb::CMs 763630 Specdb::CMs 763631 Specdb::CMs 763632 Specdb::CMs 763633 Specdb::CMs 763634 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 53480658 24765750 BMDBP00080 Galactosylceramide sulfotransferase A6QNK1 GAL3ST1 Enzyme