LIPID MAPS

In-Silico Structure Database (LMISSD)

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Common Name

TG(12:0/27:0/18:1(11E))

Systematic Name

1-dodecanoyl-2-heptacosanoyl-3-(11E-octadecenoyl)-sn-glycerol

LM ID

LMGL03019PET

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)

KXHBRGCFYRWYCF-RKWNTHBYSA-N

InChi (Click to copy)

InChI=1S/C60H114O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-29-30-31-32-33-35-37-39-42-45-48-51-54-60(63)66-57(55-64-58(61)52-49-46-43-40-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-36-34-24-22-20-17-14-11-8-5-2/h20,22,57H,4-19,21,23-56H2,1-3H3/b22-20+/t57-/m1/s1

SMILES (Click to copy)

C(OC(=O)CCCCCCCCC/C=C/CCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O