In-Silico Structure Database (LMISSD)

Common Name
CerPE(d14:1(4E)/24:0)
Systematic Name
N-(tetracosanoyl)-4E-tetradecasphingenine-1-phosphoethanolamine
LM ID
LMSP03020011
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
716.583226
Formula
C40H81N2O6P
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Phosphosphingolipids [SP03]
Ceramide phosphoethanolamines [SP0302]

String Representations

InChiKey (Click to copy)
OMGHQYQULLCXMU-JXGHDCMNSA-N
InChi (Click to copy)
InChI=1S/C40H81N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-25-12-10-8-6-4-2/h31,33,38-39,43H,3-30,32,34-37,41H2,1-2H3,(H,42,44)(H,45,46)/b33-31+/t38-,39+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 789.85
Topological Polar Surface Area 131.11
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 12.82
Molar Refractivity 210.08