Structure database (LMSD)

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LM IDLMSP02020038
Common NameCer(d20:0/22:0(2OH))
Systematic NameN-(2-hydroxydocosanoyl)-eicosasphinganine
SynonymsCer[AdS]
Exact Mass
667.6479 (neutral)    Calculate m/z:
FormulaC42H85NO4
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphinganines (dihydroceramides) [SP0202]
PubChem CID70678832
SWISSLIPIDS IDSLM:000508899
InChIKeyVQGIOEJMVGOMJI-MOKHYRRWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-41(46
)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h39-41,4
4-46H,3-38H2,1-2H3,(H,43,47)/t39-,40+,41?/m0/s1
SMILES[C@](CO)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCCCC
MS SpectraView MoNA MS spectra     
StatusActive
ReferencesMass spectrometry-based profiling of phospholipids and sphingolipids in extracts from Saccharomyces cerevisiae
Xue Li Guan, Markus R. Wenk
Yeast,23(6), 465-477, (2006)
Calculated physicochemical properties (?):
 Heavy Atoms47Rings0Aromatic Rings0Rotatable Bonds39
 van der Waals
Molecular Volume
778.68Topological Polar
Surface Area
89.79Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
4
 logP13.02Molar
Refractivity
206.00