Structure Database (LMSD)

OH H NH O O P HO O O H NH 2
Common Name
CerPE(d15:2(4E,6E)/22:0)
Systematic Name
N-(docosanoyl)-4E,6E-pentadecasphingadienine-1-phosphoethanolamine
Synonyms
LM ID
LMSP03020045
Formula
C39H77N2O6P
Exact Mass
Calculate m/z
700.551926
Sum Composition
CerPE 37:2;O2
Abbrev Chains
CerPE 15:2;O2/22:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Phosphosphingolipids [SP03]
Ceramide phosphoethanolamines [SP0302]

String Representations

InChiKey (Click to copy)
LNPPDKAZAYXFKF-IGUKYYCESA-N
InChi (Click to copy)
InChI=1S/C39H77N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-39(43)41-37(36-47-48(44,45)46-35-34-40)38(42)32-30-28-26-24-14-12-10-8-6-4-2/h26,28,30,32,37-38,42H,3-25,27,29,31,33-36,40H2,1-2H3,(H,41,43)(H,44,45)/b28-26+,32-30+/t37-,38+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCCC

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

Other Databases

PubChem CID
70699028

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 769.91
Topological Polar Surface Area 131.11
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 12.21
Molar Refractivity 205.36

Admin

Created at
-
Updated at
26th May 2022