Structure database (LMSD)

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LM IDLMSP02020028
Common NameCer(d20:0/26:0)
Systematic NameN-(hexacosanoyl)-eicosasphinganine
SynonymsCer[NdS]
Exact Mass
707.7155 (neutral)    Calculate m/z:
FormulaC46H93NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphinganines (dihydroceramides) [SP0202]
PubChem CID70678875
SWISSLIPIDS IDSLM:000396496
InChIKeyVPEAVPNLCFWDRE-YWPUXERESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C46H93NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36
-38-40-42-46(50)47-44(43-48)45(49)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2
/h44-45,48-49H,3-43H2,1-2H3,(H,47,50)/t44-,45+/m0/s1
SMILES[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=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 Atoms50Rings0Aromatic Rings0Rotatable Bonds43
 van der Waals
Molecular Volume
839.09Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP15.33Molar
Refractivity
222.57