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In-Silico Structure Database (LMISSD)

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Common Name

Cer(d18:0/20:4(5E,8E,11E,14E))

Systematic Name

N-(5E,8E,11E,14E-eicosatetraenoyl)-sphinganine

LM ID

LMSP02029AL0

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

587.527744

Formula

C₃₈H₆₉NO₃

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)

NXKPWQUXGKASPM-SPBKJFQNSA-N

InChi (Click to copy)

InChI=1S/C38H69NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,36-37,40-41H,3-10,12,14-16,19,21,23-25,27,29-35H2,1-2H3,(H,39,42)/b13-11+,18-17+,22-20+,28-26+/t36-,37+/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)CCCCCCCCCCCCCCC