In-Silico Structure Database (LMISSD)

Common Name
Cer(t14:0/18:3(9Z,12Z,15Z))
Systematic Name
N-(9Z,12Z,15Z-octadecatrienoyl)-4R-hydroxytetradecasphinganine
LM ID
LMSP02039ABF
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
521.444409
Formula
C32H59NO4
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)
UITSREUOGRYXAC-NNCLGOJYSA-N
InChi (Click to copy)
InChI=1S/C32H59NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-31(36)33-29(28-34)32(37)30(35)26-24-22-20-12-10-8-6-4-2/h5,7,11,13,15-16,29-30,32,34-35,37H,3-4,6,8-10,12,14,17-28H2,1-2H3,(H,33,36)/b7-5-,13-11-,16-15-/t29-,30+,32-/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)CCCCCCCCCC

References

Other Databases