In-Silico Structure Database (LMISSD)

Common Name
Cer(d14:2(4E,6E)/24:0)
Systematic Name
N-(tetracosanoyl)-4E,6E-tetradecasphingadienine
LM ID
LMSP02010058
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
591.559044
Formula
C38H73NO3
Predict MS/MS spectrum ([M-H]-)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

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

String Representations

InChiKey (Click to copy)
AYJQOWRZYITIAX-BYRMTNRESA-N
InChi (Click to copy)
InChI=1S/C38H73NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-12-10-8-6-4-2/h27,29,31,33,36-37,40-41H,3-26,28,30,32,34-35H2,1-2H3,(H,39,42)/b29-27+,33-31+/t36-,37+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 695.41
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 11.76
Molar Refractivity 185.44