Structure Database (LMSD)

Common Name
CerPE(d16:1(4E)/22:1(13Z))
Systematic Name
N-(13Z-docosenoyl)-hexadecasphing-4-enine-1-phosphoethanolamine
Synonyms
  • PE-Cer(d16:1/22:1(13Z))
LM ID
LMSP03020027
Formula
C40H79N2O6P
Exact Mass
Calculate m/z
714.567576
Sum Composition
CerPE 38:2;O2
Abbrev Chains
CerPE 16:1;O2/22:1
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)
PITAMRNEPZRRCO-UTUCCEAMSA-N
InChi (Click to copy)
InChI=1S/C40H79N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-25-23-14-12-10-8-6-4-2/h16-17,31,33,38-39,43H,3-15,18-30,32,34-37,41H2,1-2H3,(H,42,44)(H,45,46)/b17-16-,33-31+/t38-,39+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCC

Other Databases

PubChem CID
70699010
SwissLipids ID
SLM:000398602

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 787.21
Topological Polar Surface Area 131.11
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 12.60
Molar Refractivity 209.98

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Created at
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Updated at
26th May 2022