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In-Silico Structure Database (LMISSD)

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Common Name

Cer(d14:1(4E)/22:5(7Z,10Z,13Z,16Z,19Z))

Systematic Name

N-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-4E-tetradecasphingenine

LM ID

LMSP02019ACB

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

555.465144

Formula

C₃₆H₆₁NO₃

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)

ZLRHIEAAHGXMJN-RMSBEEKUSA-N

InChi (Click to copy)

InChI=1S/C36H61NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,29,31,34-35,38-39H,3-4,6,8-10,12,14,17,20,23-28,30,32-33H2,1-2H3,(H,37,40)/b7-5-,13-11-,16-15-,19-18-,22-21-,31-29+/t34-,35+/m0/s1

SMILES (Click to copy)

[C@](CO)([H])(NC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[C@]([H])(O)/C=C/CCCCCCCCC