Structure Database (LMSD)

O OH OH NH OH
Common Name
Cer(t18:0/26:0)
Systematic Name
N-(hexacosanoyl)-4R-hydroxysphinganine
Synonyms
  • N-(hexacosanoyl)-phytoceramide
  • N-(hexacosanoyl)-phytoceramide
  • Cer[NP]
LM ID
LMSP02030005
Formula
C44H89NO4
Exact Mass
Calculate m/z
695.679159
Sum Composition
Cer 44:0;O3
Abbrev Chains
Cer 18:0;O3/26:0
Status
Active
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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)
GKRXVCWVXYHWOD-KZRDWULCSA-N
InChi (Click to copy)
InChI=1S/C44H89NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(48)45-41(40-46)44(49)42(47)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h41-42,44,46-47,49H,3-40H2,1-2H3,(H,45,48)/t41-,42+,44-/m0/s1
SMILES (Click to copy)
C(CCCC)CCCCCCCCC[C@@H](O)[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)O

References

Other Databases

CHEBI ID
52980
PubChem CID
10417280
SwissLipids ID
SLM:000395641
PDB ID
Z8A

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 813.28
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 13.80
Molar Refractivity 215.23

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Created at
-
Updated at
11th Oct 2023