Structure Database (LMSD)

Common Name
CerPE(d14:2(4E,6E)/22:1(13Z)(2OH))
Systematic Name
N-(2-hydroxy-13Z-docosenoyl)-4E,6E-tetradecasphingadienine-1-phosphoethanolamine
Synonyms
LM ID
LMSP03020071
Formula
C38H73N2O7P
Exact Mass
Calculate m/z
700.515541
Sum Composition
CerPE 36:3;O3
Abbrev Chains
CerPE 14:2;O2/22:1;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)
JPSVKOUOWZNJIW-QDSNUIHBSA-N
InChi (Click to copy)
InChI=1S/C38H73N2O7P/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/h15-16,24,26,28,30,35-37,41-42H,3-14,17-23,25,27,29,31-34,39H2,1-2H3,(H,40,43)(H,44,45)/b16-15-,26-24+,30-28+/t35-,36+,37?/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(NC(C(O)CCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCC

Other Databases

PubChem CID
70699054

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 758.76
Topological Polar Surface Area 151.34
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 10.85
Molar Refractivity 202.56

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Created at
-
Updated at
26th May 2022