LIPID MAPS

In-Silico Structure Database (LMISSD)

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Common Name

TG(11:0/29:0/18:1(11E))

Systematic Name

1-undecanoyl-2-nonacosanoyl-3-(11E-octadecenoyl)-sn-glycerol

LM ID

LMGL03019J72

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

944.877190

Formula

C₆₁H₁₁₆O₆

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)

ZBEWQUMYDMPTKL-JMNUQPAESA-N

InChi (Click to copy)

InChI=1S/C61H116O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-40-38-36-24-22-20-17-14-11-8-5-2/h20,22,58H,4-19,21,23-57H2,1-3H3/b22-20+/t58-/m1/s1

SMILES (Click to copy)

C(OC(=O)CCCCCCCCC/C=C/CCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCC)=O