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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02010002
Common NameCer(d18:1/12:0)
Systematic NameN-(dodecanoyl)-sphing-4-enine
SynonymsN-(dodecanoyl)-ceramide; N-(dodecanoyl)-ceramide; Cer[NS]
Exact Mass
481.4495 (neutral)    Calculate m/z:
FormulaC30H59NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
AbbrevCer 30:1;O2
Abbrev ChainsCer 18:1;O2/12:0
PubChem CID5283562
HMDB IDHMDB0004947
CHEBI ID72956
SWISSLIPIDS IDSLM:000389558
CAYMAN ID22530
InChIKeyHXFPPRPLRSPNIB-VARSQMIESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H59NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32-33H,3-22,24,26-27H2,1-2H3,(H,31,34)/b25-23+/t28-,29+/m0/s1
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SMILES
OC[C@]([H])(NC(=O)CCCCCCCCCCC)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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MS SpectraView MoNA MS spectra      Predict MS/MS spectrum ([M-H]-)
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings0Aromatic Rings0Rotatable Bonds26
 van der Waals
Molecular Volume
559.65Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP8.86Molar
Refractivity
148.60