Structure Database (LMSD)

Common Name
CerPE(d16:1(4E)/18:1(9Z)(2OH))
Systematic Name
N-(2-hydroxy-9Z-octadecenoyl)-hexadecasphing-4-enine-1-phosphoethanolamine
Synonyms
LM ID
LMSP03020081
Formula
C36H71N2O7P
Exact Mass
Calculate m/z
674.499891
Sum Composition
CerPE 34:2;O3
Abbrev Chains
CerPE 16:1;O2/18:1;O
Status
Active
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)
RHRAKWHJNQWFAZ-IZAQXDJTSA-N
InChi (Click to copy)
InChI=1S/C36H71N2O7P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-35(40)36(41)38-33(32-45-46(42,43)44-31-30-37)34(39)28-26-24-22-20-18-14-12-10-8-6-4-2/h16-17,26,28,33-35,39-40H,3-15,18-25,27,29-32,37H2,1-2H3,(H,38,41)(H,42,43)/b17-16-,28-26+/t33-,34+,35?/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(NC(C(O)CCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCC

Other Databases

PubChem CID
70699064

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 726.80
Topological Polar Surface Area 151.34
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 10.29
Molar Refractivity 193.42

Admin

Created at
-
Updated at
26th May 2022