Structure Database (LMSD)

NH 2 O H NH O O P HO O OH H
Common Name
CerPE(d14:1(4E)/18:0)
Systematic Name
N-(octadecanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine
Synonyms
  • PE-Cer(d14:1/18:0)
LM ID
LMSP03020001
Formula
C34H69N2O6P
Exact Mass
Calculate m/z
632.489326
Sum Composition
CerPE 32:1;O2
Abbrev Chains
CerPE 14:1;O2/18:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Phosphosphingolipids [SP03]
Ceramide phosphoethanolamines [SP0302]

String Representations

InChiKey (Click to copy)
YOKFAHUWCRJFNC-DMVJVELGSA-N
InChi (Click to copy)
InChI=1S/C34H69N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-34(38)36-32(31-42-43(39,40)41-30-29-35)33(37)27-25-23-21-19-12-10-8-6-4-2/h25,27,32-33,37H,3-24,26,28-31,35H2,1-2H3,(H,36,38)(H,39,40)/b27-25+/t32-,33+/m0/s1
SMILES (Click to copy)
C(CN)OP(OC[C@]([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC)(=O)O

References

Other Databases

CHEBI ID
73885
PubChem CID
70698985
SwissLipids ID
SLM:000398497

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 686.05
Topological Polar Surface Area 131.11
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 10.48
Molar Refractivity 182.37

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Created at
-
Updated at
26th May 2022