LIPID MAPS

In-Silico Structure Database (LMISSD)

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Common Name

TG(18:1(4E)/11:0/29:0)

Systematic Name

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

LM ID

LMGL0301B3EG

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)

YXWOICFKGWJJHL-RAKYORHSSA-N

InChi (Click to copy)

InChI=1S/C61H116O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-46-48-51-54-60(63)66-57-58(67-61(64)55-52-49-44-18-15-12-9-6-3)56-65-59(62)53-50-47-45-42-40-38-36-24-22-20-17-14-11-8-5-2/h45,47,58H,4-44,46,48-57H2,1-3H3/b47-45+/t58-/m1/s1

SMILES (Click to copy)

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