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In-Silico Structure Database (LMISSD)

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Common Name

Cer(d22:1(8E)/24:4(5Z,8Z,11Z,14Z))

Systematic Name

N-(5Z,8Z,11Z,14Z-tetracosatetraenoyl)-8E-docosasphingenine

LM ID

LMSP02019COC

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

697.637294

Formula

C₄₆H₈₃NO₃

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

String Representations

InChiKey (Click to copy)

HWVDCIHXDUKAIC-FRVZAINSSA-N

InChi (Click to copy)

InChI=1S/C46H83NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-46(50)47-44(43-48)45(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h19,21,23-24,28,30-31,33-34,36,44-45,48-49H,3-18,20,22,25-27,29,32,35,37-43H2,1-2H3,(H,47,50)/b21-19-,24-23-,30-28-,33-31+,36-34-/t44-,45+/m0/s1

SMILES (Click to copy)

[C@](CO)([H])(NC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC)=O)[C@]([H])(O)CCCC/C=C/CCCCCCCCCCCCC