In-Silico Structure Database (LMISSD)

Common Name
Cer(d18:0/18:4(9E,11E,13E,15E))
Systematic Name
N-(9E,11E,13E,15E-octadecatetraenoyl)-sphinganine
LM ID
LMSP02029ALM
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
559.496444
Formula
C36H65NO3
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-acylsphinganines (dihydroceramides) [SP0202]

String Representations

InChiKey (Click to copy)
FQAGJQOHUVIKAT-PXVVCHBESA-N
InChi (Click to copy)
InChI=1S/C36H65NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,9,11,13,15,17-18,34-35,38-39H,3-4,6,8,10,12,14,16,19-33H2,1-2H3,(H,37,40)/b7-5+,11-9+,15-13+,18-17+/t34-,35+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC

References

Other Databases