In-Silico Structure Database (LMISSD)

Common Name
Cer(d16:1(4E)/20:4(7E,10E,13E,16E))
Systematic Name
N-(7E,10E,13E,16E-eicosatetraenoyl)-4E-hexadecasphingenine
LM ID
LMSP02019AY4
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
557.480794
Formula
C36H63NO3
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)
LULXKLOXGHJFAJ-GLCHZJEBSA-N
InChi (Click to copy)
InChI=1S/C36H63NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h7,9,13,15,17-18,20,22,29,31,34-35,38-39H,3-6,8,10-12,14,16,19,21,23-28,30,32-33H2,1-2H3,(H,37,40)/b9-7+,15-13+,18-17+,22-20+,31-29+/t34-,35+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCC

References

Other Databases