Structure Database (LMSD)

O OH OH NH OH
Common Name
Cer(t18:0/24:0)
Systematic Name
N-(tetracosanoyl)-4R-hydroxysphinganine
Synonyms
  • ceramide-2 (phytosphingosine:N-C24:0)
  • N-(tetracosanoyl)-phytoceramide
  • N-(tetracosanoyl)-phytoceramide
  • Cer[NP]
LM ID
LMSP02030004
Formula
C42H85NO4
Exact Mass
Calculate m/z
667.647859
Sum Composition
Cer 42:0;O3
Abbrev Chains
Cer 18:0;O3/24:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry
Predict MS/MS spectrum ([M-H]-)

Main

Classification

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

String Representations

InChiKey (Click to copy)
ZESJDNWGTANZCC-LFVSMIGWSA-N
InChi (Click to copy)
InChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(46)43-39(38-44)42(47)40(45)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42,44-45,47H,3-38H2,1-2H3,(H,43,46)/t39-,40+,42-/m0/s1
SMILES (Click to copy)
C(CCCC)CCCCCCCCC[C@@H](O)[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)O

References

Other Databases

CHEBI ID
52979
PubChem CID
10462091
SwissLipids ID
SLM:000395648
Cayman ID
22827

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 778.68
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 13.02
Molar Refractivity 206.00

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Created at
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Updated at
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