Structure database (LMSD)

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LM IDLMSP02020026
Common NameCer(d20:0/22:0)
Systematic NameN-(docosanoyl)-eicosasphinganine
SynonymsCer[NdS]
Exact Mass
651.6529 (neutral)    Calculate m/z:
FormulaC42H85NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphinganines (dihydroceramides) [SP0202]
PubChem CID70678884
SWISSLIPIDS IDSLM:000396491
InChIKeyKYCUWZIFZWDQFK-WVILEFPPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C42H85NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-42
(46)43-40(39-44)41(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h40-41,44-4
5H,3-39H2,1-2H3,(H,43,46)/t40-,41+/m0/s1
SMILES[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCCCC
MS SpectraView MoNA MS spectra      Predict MS/MS spectrum ([M-H]-)
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 Atoms46Rings0Aromatic Rings0Rotatable Bonds39
 van der Waals
Molecular Volume
769.89Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP13.77Molar
Refractivity
204.10