In-Silico Structure Database (LMISSD)

H NH OH O OH H
Common Name
Cer(d21:0/18:4(6Z,9Z,12Z,15Z))
Systematic Name
N-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-heneicosasphinganine
LM ID
LMSP02029AT9
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
601.543394
Formula
C39H71NO3
Predict MS/MS spectrum ([M-H]-)
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Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acylsphinganines (dihydroceramides) [SP0202]

String Representations

InChiKey (Click to copy)
JMNVGCYUMDPBFA-UYADGBBVSA-N
InChi (Click to copy)
InChI=1S/C39H71NO3/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-38(42)37(36-41)40-39(43)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,25,27,37-38,41-42H,3-5,7,9-11,13,15-17,19,21-24,26,28-36H2,1-2H3,(H,40,43)/b8-6-,14-12-,20-18-,27-25-/t37-,38+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[C@]([H])(O)CCCCCCCCCCCCCCCCCC

References

Other Databases