Structure Database (LMSD)

Common Name
CerPE(d16:2(4E,6E)/18:1(9Z))
Systematic Name
N-(9Z-octadecenoyl)-4E,6E-hexadecasphingadienine-1-phosphoethanolamine
Synonyms
LM ID
LMSP03020049
Formula
C36H69N2O6P
Exact Mass
Calculate m/z
656.489326
Sum Composition
CerPE 34:3;O2
Abbrev Chains
CerPE 16:2;O2/18:1
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)
PMJRTBWJKGZJLC-WZPORSFTSA-N
InChi (Click to copy)
InChI=1S/C36H69N2O6P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,23,25,27,29,34-35,39H,3-15,18-22,24,26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/b17-16-,25-23+,29-27+/t34-,35+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCCCC

Other Databases

PubChem CID
70699032

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 715.37
Topological Polar Surface Area 131.11
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 10.81
Molar Refractivity 191.42

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Created at
-
Updated at
26th May 2022