Structure Database (LMSD)

O H NH O O P HO O OH H NH 2
Common Name
CerPE(d15:1(4E)/18:0)
Systematic Name
N-(octadecanoyl)-pentadecasphing-4-enine-1-phosphoethanolamine
Synonyms
  • PE-Cer(d15:1/18:0)
LM ID
LMSP03020015
Formula
C35H71N2O6P
Exact Mass
Calculate m/z
646.504976
Sum Composition
CerPE 33:1;O2
Abbrev Chains
CerPE 15:1;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)
AOAXBOCFELXPSU-FEBLJDHQSA-N
InChi (Click to copy)
InChI=1S/C35H71N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-35(39)37-33(32-43-44(40,41)42-31-30-36)34(38)28-26-24-22-20-14-12-10-8-6-4-2/h26,28,33-34,38H,3-25,27,29-32,36H2,1-2H3,(H,37,39)(H,40,41)/b28-26+/t33-,34+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCCC)=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
86516
PubChem CID
70698998

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 703.35
Topological Polar Surface Area 131.11
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 10.87
Molar Refractivity 186.99

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Created at
-
Updated at
26th May 2022