Structure Database (LMSD)

Common Name
Cer(d20:0/24:0)
Systematic Name
N-(tetracosanoyl)-eicosasphinganine
Synonyms
  • Cer[NdS]
LM ID
LMSP02020027
Status
Active
Exact Mass
Calculate m/z
679.684244
Formula
C44H89NO3
Abbrev
Cer 44:0;O2
Abbrev Chains
Cer 20:0;O2/24:0
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-acylsphinganines (dihydroceramides) [SP0202]

String Representations

InChiKey (Click to copy)
OEROUXQFUNUVIP-WZYYJWNZSA-N
InChi (Click to copy)
InChI=1S/C44H89NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h42-43,46-47H,3-41H2,1-2H3,(H,45,48)/t42-,43+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCCCC

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
66988
PubChem CID
70678830
SwissLipids ID
SLM:000396505

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 804.49
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 14.55
Molar Refractivity 213.33

Admin

Created at
-
Updated at
-