In-Silico Structure Database (LMISSD)

Common Name
Cer(d14:1(4E)/20:1(11Z))
Systematic Name
N-(11Z-eicosenoyl)-4E-tetradecasphingenine
LM ID
LMSP02010037
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
535.496444
Formula
C34H65NO3
Predict MS/MS spectrum ([M-H]-)
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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)
DKQPXKGVDIXPMN-ISNALYLISA-N
InChi (Click to copy)
InChI=1S/C34H65NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-34(38)35-32(31-36)33(37)29-27-25-23-21-12-10-8-6-4-2/h15-16,27,29,32-33,36-37H,3-14,17-26,28,30-31H2,1-2H3,(H,35,38)/b16-15-,29-27+/t32-,33+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 0
Aromatic Rings 0
Rotatable Bonds 29
Van der Waals Molecular Volume 626.21
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 10.20
Molar Refractivity 166.97