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In-Silico Structure Database (LMISSD)

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Common Name

TG(22:0/15:1(9Z)/20:2(5Z,8Z))

Systematic Name

1-docosanoyl-2-(9Z-pentadecenoyl)-3-(5Z,8Z-eicosadienoyl)-sn-glycerol

LM ID

LMGL0301GY6C

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)

FWORIRVCRQDUBO-BCCHQXNTSA-N

InChi (Click to copy)

InChI=1S/C60H110O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-36-39-41-44-47-50-53-59(62)65-56-57(66-60(63)54-51-48-45-42-37-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-38-35-33-31-28-26-23-20-17-14-11-8-5-2/h18,21,33,35,40,43,57H,4-17,19-20,22-32,34,36-39,41-42,44-56H2,1-3H3/b21-18-,35-33-,43-40-/t57-/m0/s1

SMILES (Click to copy)

C(OC(=O)CCC/C=C\C/C=C\CCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCC)=O