In-Silico Structure Database (LMISSD)

Common Name
Cer(t17:0/18:4(9E,11E,13E,15E))
Systematic Name
N-(9E,11E,13E,15E-octadecatetraenoyl)-4R-hydroxyheptadecasphinganine
LM ID
LMSP02039AJ5
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
561.475709
Formula
C35H63NO4
Predict MS/MS spectrum ([M-H]-)
Download as...
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-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]

String Representations

InChiKey (Click to copy)
APLWVTAESLGQFX-HFERPKFWSA-N
InChi (Click to copy)
InChI=1S/C35H63NO4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-34(39)36-32(31-37)35(40)33(38)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,9,11,13,15-17,32-33,35,37-38,40H,3-4,6,8,10,12,14,18-31H2,1-2H3,(H,36,39)/b7-5+,11-9+,15-13+,17-16+/t32-,33+,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)[C@H](O)CCCCCCCCCCCCC

References

Other Databases