Structure Database (LMSD)

Common Name
Cer(t18:0/18:0(2OH))
Systematic Name
N-(2-hydroxyoctadecanoyl)-4R-hydroxysphinganine
Synonyms
  • N-(2-hydroxyoctadecanoyl)-hydroxysphinganine
  • Cer[AP]
LM ID
LMSP02030016
Formula
C36H73NO5
Exact Mass
Calculate m/z
599.548874
Sum Composition
Cer 36:0;O4
Abbrev Chains
Cer 18:0;O3/18:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
BBAFBDLICMHBNU-MFZOPHKMSA-N
InChi (Click to copy)
InChI=1S/C36H73NO5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34(40)36(42)37-32(31-38)35(41)33(39)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h32-35,38-41H,3-31H2,1-2H3,(H,37,42)/t32-,33+,34?,35-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C(O)CCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC

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
67041
PubChem CID
44625889
SwissLipids ID
SLM:000508889

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 683.67
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 5
logP 9.94
Molar Refractivity 180.20

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Created at
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Updated at
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