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In-Silico Structure Database (LMISSD)

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Common Name

Cer(d22:1(4E)/22:5(4Z,7Z,10Z,13Z,16Z))

Systematic Name

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

LM ID

LMSP02019CK6

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

667.590344

Formula

C₄₄H₇₇NO₃

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)

VRPRQWREGDQDLB-RACAXVOOSA-N

InChi (Click to copy)

InChI=1S/C44H77NO3/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,34,36-37,39,42-43,46-47H,3-10,12,14-16,18,20-21,23,25-27,29,31-33,35,38,40-41H2,1-2H3,(H,45,48)/b13-11-,19-17-,24-22-,30-28-,36-34-,39-37+/t42-,43+/m0/s1

SMILES (Click to copy)

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