Structure database (LMSD)

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LM IDLMSP02020024
Common NameCer(d20:0/18:0)
Systematic NameN-(octadecanoyl)-eicosasphinganine
SynonymsN-(stearoyl)-eicosasphinganine; Cer[NdS]
Exact Mass
595.5903 (neutral)    Calculate m/z:
FormulaC38H77NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphinganines (dihydroceramides) [SP0202]
PubChem CID70678788
SWISSLIPIDS IDSLM:000396501
InChIKeyOGWKBOGOKYSQSD-PQQNNWGCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C38H77NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)36(35-40
)39-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-
2H3,(H,39,42)/t36-,37+/m0/s1
SMILES[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCC)=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 Atoms42Rings0Aromatic Rings0Rotatable Bonds35
 van der Waals
Molecular Volume
700.69Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP12.20Molar
Refractivity
185.63