In-Silico Structure Database (LMISSD)

OH H NH OH O OH H
Common Name
Cer(d21:0/22:1(13Z)(2OH[R]))
Systematic Name
N-(2R-hydroxy-13Z-docosenoyl)-heneicosasphinganine
LM ID
LMSP02029AUZ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
679.647859
Formula
C43H85NO4
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MDLMOL SDF CSV TSV PNG
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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)
OBTFXMYIXHWNLJ-BFUZKPMESA-N
InChi (Click to copy)
InChI=1S/C43H85NO4/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-42(47)43(48)44-40(39-45)41(46)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,40-42,45-47H,3-16,18,20-39H2,1-2H3,(H,44,48)/b19-17-/t40-,41+,42+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC([C@H](O)CCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCCCCC

References

Other Databases