Structure database (LMSD)

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LM IDLMSP02020025
Common NameCer(d20:0/20:0)
Systematic NameN-(eicosanoyl)-eicosasphinganine
SynonymsCer[NdS]
Exact Mass
623.6216 (neutral)    Calculate m/z:
FormulaC40H81NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphinganines (dihydroceramides) [SP0202]
PubChem CID70678794
SWISSLIPIDS IDSLM:000396493
InChIKeyBBLDSJNPGVGCBM-ZESVVUHVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H81NO3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-40(44)41
-38(37-42)39(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h38-39,42-43H,3-3
7H2,1-2H3,(H,41,44)/t38-,39+/m0/s1
SMILES[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCC)=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 Atoms44Rings0Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
735.29Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP12.99Molar
Refractivity
194.86