Structure Database (LMSD)

Common Name
CerPE(d14:1(4E)/22:0(2OH))
Systematic Name
N-(2-hydroxy-docosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine
Synonyms
LM ID
LMSP03020062
Formula
C38H77N2O7P
Exact Mass
Calculate m/z
704.546841
Sum Composition
CerPE 36:1;O3
Abbrev Chains
CerPE 14:1;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)
XAURRPRYACNPJW-PFKLHQKYSA-N
InChi (Click to copy)
InChI=1S/C38H77N2O7P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-37(42)38(43)40-35(34-47-48(44,45)46-33-32-39)36(41)30-28-26-24-22-12-10-8-6-4-2/h28,30,35-37,41-42H,3-27,29,31-34,39H2,1-2H3,(H,40,43)(H,44,45)/b30-28+/t35-,36+,37?/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC

Other Databases

PubChem CID
70699045

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 764.04
Topological Polar Surface Area 151.34
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 11.30
Molar Refractivity 202.74

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Created at
-
Updated at
26th May 2022