LIPID MAPS

In-Silico Structure Database (LMISSD)

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Common Name

Cer(d22:1(4E)/18:2(9E,12E))

Systematic Name

N-(9E,12E-octadecadienoyl)-4E-docosasphingenine

LM ID

LMSP02019CJ7

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

617.574694

Formula

C₄₀H₇₅NO₃

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)

TZPADKGJGFZYGH-UMWKYWLYSA-N

InChi (Click to copy)

InChI=1S/C40H75NO3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-39(43)38(37-42)41-40(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,33,35,38-39,42-43H,3-11,13,15-17,19-20,22-32,34,36-37H2,1-2H3,(H,41,44)/b14-12+,21-18+,35-33+/t38-,39+/m0/s1

SMILES (Click to copy)

[C@](CO)([H])(NC(CCCCCCC/C=C/C/C=C/CCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCCC