Structure Database (LMSD)

Common Name
CerPE(d16:1(4E)/24:0(2OH))
Systematic Name
N-(2-hydroxy-tetracosanoyl)-hexadecasphing-4-enine-1-phosphoethanolamine
Synonyms
LM ID
LMSP03020086
Formula
C42H85N2O7P
Exact Mass
Calculate m/z
760.609439
Sum Composition
CerPE 40:1;O3
Abbrev Chains
CerPE 16:1;O2/24:0;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)
MIHAATQWUYFGSX-SKJQHVFTSA-N
InChi (Click to copy)
InChI=1S/C42H85N2O7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-41(46)42(47)44-39(38-51-52(48,49)50-37-36-43)40(45)34-32-30-28-26-24-14-12-10-8-6-4-2/h32,34,39-41,45-46H,3-31,33,35-38,43H2,1-2H3,(H,44,47)(H,48,49)/b34-32+/t39-,40+,41?/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCC

Other Databases

CHEBI ID
187167
PubChem CID
70699069

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 0
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 833.24
Topological Polar Surface Area 151.34
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 12.86
Molar Refractivity 221.21

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Created at
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Updated at
26th May 2022