Structure Database (LMSD)

Common Name
CerPE(d16:1(4E)/22:1(13Z)(2OH))
Systematic Name
N-(2-hydroxy-13Z-docosenoyl)-hexadecasphing-4-enine-1-phosphoethanolamine
Synonyms
LM ID
LMSP03020085
Formula
C40H79N2O7P
Exact Mass
Calculate m/z
730.562489
Sum Composition
CerPE 38:2;O3
Abbrev Chains
CerPE 16:1;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)
BIUWTHAYCLWSJF-NRTRRGRFSA-N
InChi (Click to copy)
InChI=1S/C40H79N2O7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-39(44)40(45)42-37(36-49-50(46,47)48-35-34-41)38(43)32-30-28-26-24-22-14-12-10-8-6-4-2/h16-17,30,32,37-39,43-44H,3-15,18-29,31,33-36,41H2,1-2H3,(H,42,45)(H,46,47)/b17-16-,32-30+/t37-,38+,39?/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/CCCCCCCCCCC

Other Databases

PubChem CID
70699068

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 796.00
Topological Polar Surface Area 151.34
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 11.85
Molar Refractivity 211.88

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Created at
-
Updated at
26th May 2022