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In-Silico Structure Database (LMISSD)

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Common Name

TG(18:2(6Z,9Z)/22:1(13Z)/17:0)

Systematic Name

1-(6Z,9Z-octadecadienoyl)-2-(13Z-docosenoyl)-3-heptadecanoyl-sn-glycerol

LM ID

LMGL0301C2KT

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

926.830240

Formula

C₆₀H₁₁₀O₆

Predict MS/MS spectrum ([M+NH4]+)

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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)

CLPIOVNGKKIOLV-VRZSMLQFSA-N

InChi (Click to copy)

InChI=1S/C60H110O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-33-36-39-42-45-48-51-54-60(63)66-57(55-64-58(61)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h25-26,28,32,38,41,57H,4-24,27,29-31,33-37,39-40,42-56H2,1-3H3/b28-25-,32-26-,41-38-/t57-/m0/s1

SMILES (Click to copy)

C(OC(=O)CCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCC/C=C\C/C=C\CCCCCCCC)=O