In-Silico Structure Database (LMISSD)

Common Name
CerPE(d16:1(4E)/23:0)
Systematic Name
N-(tricosanoyl)-4E-hexadecasphingenine-1-phosphoethanolamine
LM ID
LMSP03020025
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
730.598876
Formula
C41H83N2O6P
Download as...
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)
BUNPCMSTWXDZQU-YJFXYUILSA-N
InChi (Click to copy)
InChI=1S/C41H83N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-41(45)43-39(38-49-50(46,47)48-37-36-42)40(44)34-32-30-28-26-24-14-12-10-8-6-4-2/h32,34,39-40,44H,3-31,33,35-38,42H2,1-2H3,(H,43,45)(H,46,47)/b34-32+/t39-,40+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 807.15
Topological Polar Surface Area 131.11
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 13.21
Molar Refractivity 214.69