Structure Database (LMSD)

OH H NH O O P HO O O H NH 2
Common Name
CerPE(d15:1(4E)/22:0)
Systematic Name
N-(docosanoyl)-pentadecasphing-4-enine-1-phosphoethanolamine
Synonyms
  • PE-Cer(d15:1/22:0)
LM ID
LMSP03020017
Formula
C39H79N2O6P
Exact Mass
Calculate m/z
702.567576
Sum Composition
CerPE 37:1;O2
Abbrev Chains
CerPE 15:1;O2/22:0
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)
PUNOWDWXDFVUSY-GWQJGLRPSA-N
InChi (Click to copy)
InChI=1S/C39H79N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-39(43)41-37(36-47-48(44,45)46-35-34-40)38(42)32-30-28-26-24-14-12-10-8-6-4-2/h30,32,37-38,42H,3-29,31,33-36,40H2,1-2H3,(H,41,43)(H,44,45)/b32-30+/t37-,38+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCC

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

Other Databases

CHEBI ID
184207
PubChem CID
70699000

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 772.55
Topological Polar Surface Area 131.11
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 12.43
Molar Refractivity 205.46

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Created at
-
Updated at
26th May 2022