LIPID MAPS

In-Silico Structure Database (LMISSD)

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Common Name

TG(28:0/11:0/18:1(4E))

Systematic Name

1-octacosanoyl-2-undecanoyl-3-(4E-octadecenoyl)-sn-glycerol

LM ID

LMGL0301JRRR

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

930.861540

Formula

C₆₀H₁₁₄O₆

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)

WLBJNRRIIIJJQJ-JRXKLGNKSA-N

InChi (Click to copy)

InChI=1S/C60H114O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-29-30-31-32-33-34-36-38-40-42-45-47-50-53-59(62)65-56-57(66-60(63)54-51-48-43-18-15-12-9-6-3)55-64-58(61)52-49-46-44-41-39-37-35-24-22-20-17-14-11-8-5-2/h44,46,57H,4-43,45,47-56H2,1-3H3/b46-44+/t57-/m0/s1

SMILES (Click to copy)

C(OC(=O)CC/C=C/CCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=O