Structure Database (LMSD)

Common Name
CerPE(d14:2(4E,6E)/18:0(2OH))
Systematic Name
N-(2-hydroxy-octadecanoyl)-4E,6E-tetradecasphingadienine-1-phosphoethanolamine
Synonyms
LM ID
LMSP03020067
Formula
C34H67N2O7P
Exact Mass
Calculate m/z
646.468591
Sum Composition
CerPE 32:2;O3
Abbrev Chains
CerPE 14:2;O2/18:0;O
Status
Curated
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)
IKTFJSHYMRFMJZ-WWKBYQKUSA-N
InChi (Click to copy)
InChI=1S/C34H67N2O7P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-33(38)34(39)36-31(30-43-44(40,41)42-29-28-35)32(37)26-24-22-20-18-12-10-8-6-4-2/h20,22,24,26,31-33,37-38H,3-19,21,23,25,27-30,35H2,1-2H3,(H,36,39)(H,40,41)/b22-20+,26-24+/t31-,32+,33?/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(NC(C(O)CCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCC

Other Databases

PubChem CID
70699050

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 692.20
Topological Polar Surface Area 151.34
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 9.51
Molar Refractivity 184.18

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Created at
-
Updated at
26th May 2022