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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP05010056
Common NameGlcCer(d18:2(4E,8Z)/24:0(2OH[R]))
Systematic NameN-(2R-hydroxytetracosanoyl)-1-β-glucosyl-4E,8Z-octadecasphingadienine
Synonyms1-O-glucopyranosyl-2-N-2'-hydroxytetracosanoyl-4,8-sphingadienine
Exact Mass
663.6166 (neutral)    Calculate m/z:
FormulaC42H81NO4
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
AbbrevHexCer 36:1;O
PubChem CID134812550
InChIKeyLFXYMUVNQLVMDF-UKHMFQGDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C42H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h26,28,34,36,39-41,44-46H,3-25,27,29-33,35,37-38H2,1-2H3,(H,43,47)/b28-26-,36-34+/t39-,40+,41+/m0/s1
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SMILES
[C@](CO)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CC/C=C\CCCCCCCCC
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MS SpectraView MoNA MS spectra     
StatusActive
ReferencesCerebrosides from Longan Arillus.
Ryu J, Kim JS, Kang SS.Archives of Pharmaceutical Research. Volume 26, Issue 2, February 2003. pp.138-42.
https://www.ncbi.nlm.nih.gov/pubmed/12643590
Calculated physicochemical properties (?):
 Heavy Atoms47Rings0Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
773.40Topological Polar
Surface Area
89.79Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP12.57Molar
Refractivity
205.81