In-Silico Structure Database (LMISSD)

H H NH OH OH OH O
Common Name
Cer(t14:0/18:1(4E))
Systematic Name
N-(4E-octadecenoyl)-4R-hydroxytetradecasphinganine
LM ID
LMSP02039AA2
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
525.475709
Formula
C32H63NO4
Predict MS/MS spectrum ([M-H]-)
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Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]

String Representations

InChiKey (Click to copy)
ZXEDLPUJWSDUME-PKRBBKRUSA-N
InChi (Click to copy)
InChI=1S/C32H63NO4/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/h21,23,29-30,32,34-35,37H,3-20,22,24-28H2,1-2H3,(H,33,36)/b23-21+/t29-,30+,32-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CC/C=C/CCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCC

References

Other Databases