In-Silico Structure Database (LMISSD)

Common Name
Cer(d19:0/20:4(5Z,8Z,11Z,13E))
Systematic Name
N-(5Z,8Z,11Z,13E-eicosatetraenoyl)-nonadecasphinganine
LM ID
LMSP02029AOY
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
601.543394
Formula
C39H71NO3
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)
NRKJYNNLJRDYQA-XWDLCSIVSA-N
InChi (Click to copy)
InChI=1S/C39H71NO3/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-39(43)40-37(36-41)38(42)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,17,19,21,23,27,29,37-38,41-42H,3-12,14,16,18,20,22,24-26,28,30-36H2,1-2H3,(H,40,43)/b15-13+,19-17-,23-21-,29-27-/t37-,38+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCC/C=C\C/C=C\C/C=C\C=C\CCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCCC

References

Other Databases