In-Silico Structure Database (LMISSD)

Common Name
Cer(d18:0/24:4(5Z,8Z,11Z,14Z))
Systematic Name
N-(5Z,8Z,11Z,14Z-tetracosatetraenoyl)-sphinganine
LM ID
LMSP02029AMP
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
643.590344
Formula
C42H77NO3
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)
QKJBMZRKWDMPRQ-OOUUYYCASA-N
InChi (Click to copy)
InChI=1S/C42H77NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h18-19,21-22,24,26,30,32,40-41,44-45H,3-17,20,23,25,27-29,31,33-39H2,1-2H3,(H,43,46)/b19-18-,22-21-,26-24-,32-30-/t40-,41+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC

References

Other Databases