Structure Database (LMSD)

Common Name
CerPE(d15:2(4E,6E)/22:0(2OH))
Systematic Name
N-(2-hydroxy-docosanoyl)-4E,6E-pentadecasphingadienine-1-phosphoethanolamine
Synonyms
LM ID
LMSP03020078
Formula
C39H77N2O7P
Exact Mass
Calculate m/z
716.546841
Sum Composition
CerPE 37:2;O3
Abbrev Chains
CerPE 15:2;O2/22:0;O
Status
Active
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)
DBIVPDMDBTWMSA-UXGQEFIMSA-N
InChi (Click to copy)
InChI=1S/C39H77N2O7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-38(43)39(44)41-36(35-48-49(45,46)47-34-33-40)37(42)31-29-27-25-23-14-12-10-8-6-4-2/h25,27,29,31,36-38,42-43H,3-24,26,28,30,32-35,40H2,1-2H3,(H,41,44)(H,45,46)/b27-25+,31-29+/t36-,37+,38?/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCCC

Other Databases

CHEBI ID
188117
PubChem CID
70699061

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 778.70
Topological Polar Surface Area 151.34
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 11.46
Molar Refractivity 207.27

Admin

Created at
-
Updated at
26th May 2022