In-Silico Structure Database (LMISSD)

Common Name
Cer(d14:0/22:5(7Z,10Z,13Z,16Z,19Z))
Systematic Name
N-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-tetradecasphinganine
LM ID
LMSP02029AAW
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
557.480794
Formula
C36H63NO3
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)
FTZPQASCZJWQDU-ITAPMTDLSA-N
InChi (Click to copy)
InChI=1S/C36H63NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,34-35,38-39H,3-4,6,8-10,12,14,17,20,23-33H2,1-2H3,(H,37,40)/b7-5-,13-11-,16-15-,19-18-,22-21-/t34-,35+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[C@]([H])(O)CCCCCCCCCCC

References

Other Databases