LIPID MAPS® Maintenance
Routine maintenance of the LIPID MAPS® web systems is scheduled for Friday 25th September, 2020.
LIPID MAPS® services will be 'at risk' all day. We apologise for any inconvenience this may cause.

Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02030022
Common NameCer(t20:0/22:0(2OH))
Systematic NameN-(2-hydroxydocosanoyl)-4R-hydroxyeicosasphinganine
SynonymsN-(2-hydroxydocosanoyl)-hydroxyeicosasphinganine; Cer[AP]
Exact Mass
683.6428 (neutral)    Calculate m/z:
FormulaC42H85NO5
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]
AbbrevCer 42:0;O4
Abbrev ChainsCer 20:0;O3/22:0;O
PubChem CID70678816
CHEBI ID66986
SWISSLIPIDS IDSLM:000508907
InChIKeyFDTBNEUMLZRTDJ-KGXKBISVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C42H85NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h38-41,44-47H,3-37H2,1-2H3,(H,43,48)/t38-,39+,40?,41-/m0/s1
Click to highlight InChI
SMILES
[C@](CO)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCC
Click to highlight SMILES
MS SpectraView MoNA MS spectra     
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 Atoms48Rings0Aromatic Rings0Rotatable Bonds39
 van der Waals
Molecular Volume
787.47Topological Polar
Surface Area
110.02Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
5
 logP12.28Molar
Refractivity
207.90