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In-Silico Structure Database (LMISSD)

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Common Name

Cer(d21:2(4E,8E)/20:4(5E,8E,11E,14E))

Systematic Name

N-(5E,8E,11E,14E-eicosatetraenoyl)-4E,8E-heneicosasphingadienine

LM ID

LMSP02019CHV

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)

XRAKCKZKGBGLBE-NUSGEYGVSA-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/h11,13,17,19,23,25-26,28-29,31,34,36,39-40,43-44H,3-10,12,14-16,18,20-22,24,27,30,32-33,35,37-38H2,1-2H3,(H,42,45)/b13-11+,19-17+,25-23+,28-26+,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/CCCCC)=O)[C@]([H])(O)/C=C/CC/C=C/CCCCCCCCCCCC