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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP05010075
Common NameGlcCer(d18:0/16:0(2OH[R]))
Systematic NameN-(2R-hydroxyhexadecanoyl)-1-β-glucosyl-octadecasphinganine
SynonymsN-(2R-hydroxyhexadecanoyl)-1-β-glucosyl-sphinganine
Exact Mass
717.5755 (neutral)    Calculate m/z:
FormulaC40H79NO9
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
AbbrevHexCer 34:0;O3
PubChem CID134812569
InChIKeyBTXMXJCBJRQENK-FFQGFVTNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C40H79NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h32-38,40,42-47H,3-31H2,1-2H3,(H,41,48)/t32-,33+,34+,35+,36+,37?,38?,40+/m0/s1
Click to highlight InChI
SMILES
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC([C@H](O)CCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC
Click to highlight SMILES
StatusActive
ReferencesPotential application of oat-derived ceramides in improving skin barrier function: Part 1. Isolation and structural characterization. Efrem N. Tessema, Tsige Gebre-Mariam, Stefan Lange, Bodo Dobner and Reinhard H. H. Neubert. Journal of Chromatography B, Volumes 1065–1066, 15 October 2017, pp. 87-95.
https://www.sciencedirect.com/science/article/pii/S157002321730452X
Calculated physicochemical properties (?):
 Heavy Atoms50Rings1Aromatic Rings0Rotatable Bonds34
 van der Waals
Molecular Volume
775.67Topological Polar
Surface Area
171.01Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
10
 logP9.44Molar
Refractivity
204.75