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In-Silico Structure Database (LMISSD)

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Common Name

Cer(d21:1(4E)/20:5(5Z,8Z,11Z,14Z,17Z))

Systematic Name

N-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-4E-heneicosasphingenine

LM ID

LMSP02019CB9

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

625.543394

Formula

C₄₁H₇₁NO₃

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)

PWMJOCXJEFTAMQ-WZJXMTJHSA-N

InChi (Click to copy)

InChI=1S/C41H71NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,34,36,39-40,43-44H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-33,35,37-38H2,1-2H3,(H,42,45)/b7-5-,13-11-,19-17-,25-23-,31-29-,36-34+/t39-,40+/m0/s1

SMILES (Click to copy)

[C@](CO)([H])(NC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCC