Structure Database (LMSD)

Common Name
CerPE(d14:2(4E,6E)/18:1(9Z))
Systematic Name
N-(9Z-octadecenoyl)-4E,6E-tetradecasphingadienine-1-phosphoethanolamine
Synonyms
LM ID
LMSP03020031
Formula
C34H65N2O6P
Exact Mass
Calculate m/z
628.458026
Sum Composition
CerPE 32:3;O2
Abbrev Chains
CerPE 14:2;O2/18:1
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)
VICUBTSXCZEEGK-CEOQHQHYSA-N
InChi (Click to copy)
InChI=1S/C34H65N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-34(38)36-32(31-42-43(39,40)41-30-29-35)33(37)27-25-23-21-19-12-10-8-6-4-2/h15-16,21,23,25,27,32-33,37H,3-14,17-20,22,24,26,28-31,35H2,1-2H3,(H,36,38)(H,39,40)/b16-15-,23-21+,27-25+/t32-,33+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCC

Other Databases

PubChem CID
70699014

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 680.77
Topological Polar Surface Area 131.11
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 10.03
Molar Refractivity 182.19

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Created at
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Updated at
26th May 2022