In-Silico Structure Database (LMISSD)

Common Name
Cer(d21:0/22:4(7Z,10Z,13Z,16Z))
Systematic Name
N-(7Z,10Z,13Z,16Z-docosatetraenoyl)-heneicosasphinganine
LM ID
LMSP02029AU2
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
657.605994
Formula
C43H79NO3
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)
PGJQHOFVEOWIBQ-VKXIRHRZSA-N
InChi (Click to copy)
InChI=1S/C43H79NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-43(47)44-41(40-45)42(46)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,27,29,41-42,45-46H,3-10,12,14-16,18,20-21,24-26,28,30-40H2,1-2H3,(H,44,47)/b13-11-,19-17-,23-22-,29-27-/t41-,42+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCCCCC

References

Other Databases