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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02010044
Common NameCer(d15:1/22:0)
Systematic NameN-(docosanoyl)-pentadecasphing-4-enine
SynonymsCer(d15:1(4E)/22:0); Cer[NS]
Exact Mass
579.5590 (neutral)    Calculate m/z:
FormulaC37H73NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
AbbrevCer 37:1;O2
Abbrev ChainsCer 15:1;O2/22:0
PubChem CID70698935
InChIKeyZZNBYSFYKZPNOI-RQDJVNCUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C37H73NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-37(41)38-35(34-39)36(40)32-30-28-26-24-14-12-10-8-6-4-2/h30,32,35-36,39-40H,3-29,31,33-34H2,1-2H3,(H,38,41)/b32-30+/t35-,36+/m0/s1
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SMILES
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCC
Click to highlight SMILES
MS SpectraView MoNA MS spectra      Predict MS/MS spectrum ([M-H]-)
StatusActive
ReferencesDrosophila membrane sphingolipids
Source: Xueli Guan, Markus R Wenk
Calculated physicochemical properties (?):
 Heavy Atoms41Rings0Aromatic Rings0Rotatable Bonds33
 van der Waals
Molecular Volume
680.75Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP11.59Molar
Refractivity
180.92