Structure Database (LMSD)

Common Name
Cer(t20:0/18:0)
Systematic Name
N-(octadecanoyl)-4R-hydroxy-eicosasphinganine
Synonyms
  • N-(stearoyl)-4-hydroxyeicosasphinganine
  • Cer[NP]
LM ID
LMSP02030010
Status
Active
Exact Mass
Calculate m/z
611.585259
Formula
C38H77NO4
Abbrev
Cer 38:0;O3
Abbrev Chains
Cer 20:0;O3/18:0
Show lipids differing only in stereochemistry/bond geometry
View MoNA MS spectra
Predict MS/MS spectrum ([M-H]-)
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]

String Representations

InChiKey (Click to copy)
NLTYFOOPVAINTQ-BEAALGTASA-N
InChi (Click to copy)
InChI=1S/C38H77NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,38,40-41,43H,3-34H2,1-2H3,(H,39,42)/t35-,36+,38-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Saccharomyces cerevisiae (#4932)
Saccharomycetes (#4891)
Mass spectrometry-based profiling of phospholipids and sphingolipids in extracts from Saccharomyces cerevisiae.,
Yeast, 2006
Pubmed ID: 16652392

Other Databases

CHEBI ID
67006
PubChem CID
70678874
SwissLipids ID
SLM:000396581

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 709.48
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 11.46
Molar Refractivity 187.53

Admin

Created at
-
Updated at
-