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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02010034
Common NameCer(d14:1/18:0)
Systematic NameN-(octadecanoyl)-tetradecasphing-4-enine
SynonymsCer(d14:1(4E)/18:0); Cer[NS]
Exact Mass
509.4808 (neutral)    Calculate m/z:
FormulaC32H63NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
AbbrevCer 32:1;O2
Abbrev ChainsCer 14:1;O2/18:0
PubChem CID21629598
SWISSLIPIDS IDSLM:000397299
InChIKeyNCKNBDIYAHEWMH-JHRQRACZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C32H63NO3/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-32(36)33-30(29-34)31(35)27-25-23-21-19-12-10-8-6-4-2/h25,27,30-31,34-35H,3-24,26,28-29H2,1-2H3,(H,33,36)/b27-25+/t30-,31+/m0/s1
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SMILES
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC
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 Atoms36Rings0Aromatic Rings0Rotatable Bonds28
 van der Waals
Molecular Volume
594.25Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP9.64Molar
Refractivity
157.83