In-Silico Structure Database (LMISSD)

Common Name
Cer(d16:1(4E)/18:4(9E,11E,13E,15E))
Systematic Name
N-(9E,11E,13E,15E-octadecatetraenoyl)-4E-hexadecasphingenine
LM ID
LMSP02019AYL
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
529.449494
Formula
C34H59NO3
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)
NKOHPNNVWBVVHX-GAVGXHNJSA-N
InChi (Click to copy)
InChI=1S/C34H59NO3/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-34(38)35-32(31-36)33(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,9,11,13,15-17,27,29,32-33,36-37H,3-4,6,8,10,12,14,18-26,28,30-31H2,1-2H3,(H,35,38)/b7-5+,11-9+,15-13+,17-16+,29-27+/t32-,33+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCC

References

Other Databases