In-Silico Structure Database (LMISSD)

Common Name
Cer(d15:1(4E)/24:0)
Systematic Name
N-(tetracosanoyl)-4E-pentadecasphingenine
LM ID
LMSP02010045
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
607.590344
Formula
C39H77NO3
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)
JJKDXNZRDLNBGR-PQPBPFPMSA-N
InChi (Click to copy)
InChI=1S/C39H77NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-39(43)40-37(36-41)38(42)34-32-30-28-26-14-12-10-8-6-4-2/h32,34,37-38,41-42H,3-31,33,35-36H2,1-2H3,(H,40,43)/b34-32+/t37-,38+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 715.35
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 12.37
Molar Refractivity 190.15