Structure Database (LMSD)

Common Name
CerPE(d14:1(4E)/22:1(13Z))
Systematic Name
N-(13Z-docosenoyl)-tetradecasphing-4-enine-1-phosphoethanolamine
Synonyms
  • PE-Cer(d14:1/22:1(13Z))
LM ID
LMSP03020009
Formula
C38H75N2O6P
Exact Mass
Calculate m/z
686.536276
Sum Composition
CerPE 36:2;O2
Abbrev Chains
CerPE 14:1;O2/22:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Drosophila melanogaster (#7227)
Insecta (#50557)
Biochemical membrane lipidomics during Drosophila development.,
Dev Cell, 2013
Pubmed ID: 23260625

String Representations

InChiKey (Click to copy)
WCSTVRHVTJCOOO-ZDZUMMNRSA-N
InChi (Click to copy)
InChI=1S/C38H75N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-38(42)40-36(35-46-47(43,44)45-34-33-39)37(41)31-29-27-25-23-12-10-8-6-4-2/h15-16,29,31,36-37,41H,3-14,17-28,30,32-35,39H2,1-2H3,(H,40,42)(H,43,44)/b16-15-,31-29+/t36-,37+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC

Other Databases

CHEBI ID
86526
PubChem CID
70698992
SwissLipids ID
SLM:000398442

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 752.61
Topological Polar Surface Area 131.11
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 11.82
Molar Refractivity 200.75

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Created at
-
Updated at
26th May 2022