In-Silico Structure Database (LMISSD)

Common Name
Cer(d14:1(4E)/22:1(13Z))
Systematic Name
N-(13Z-docosenyl)-4E-tetradecasphingenine
LM ID
LMSP02010039
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
563.527744
Formula
C36H69NO3
Predict MS/MS spectrum ([M-H]-)
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acylsphingosines (ceramides) [SP0201]

String Representations

InChiKey (Click to copy)
MGQBWVJCEDJUHQ-NAAOEUOBSA-N
InChi (Click to copy)
InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-12-10-8-6-4-2/h15-16,29,31,34-35,38-39H,3-14,17-28,30,32-33H2,1-2H3,(H,37,40)/b16-15-,31-29+/t34-,35+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 660.81
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 10.98
Molar Refractivity 176.21