Structure Database (LMSD)

O H NH O O P HO O OH H NH 2
Common Name
CerPE(d14:2(4E,6E)/20:0)
Systematic Name
N-(eicosanoyl)-4E,6E-tetradecasphingadienine-1-phosphoethanolamine
Synonyms
LM ID
LMSP03020032
Formula
C36H71N2O6P
Exact Mass
Calculate m/z
658.504976
Sum Composition
CerPE 34:2;O2
Abbrev Chains
CerPE 14:2;O2/20:0
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)
JMUVJDCMLYCVJU-WQEAGDIWSA-N
InChi (Click to copy)
InChI=1S/C36H71N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-12-10-8-6-4-2/h23,25,27,29,34-35,39H,3-22,24,26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/b25-23+,29-27+/t34-,35+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCC

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

CHEBI ID
187098
PubChem CID
70699015

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 718.01
Topological Polar Surface Area 131.11
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 11.04
Molar Refractivity 191.51

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Created at
-
Updated at
26th May 2022