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In-Silico Structure Database (LMISSD)

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Common Name

TG(14:0/18:2(2E,4E)/27:0)

Systematic Name

1-tetradecanoyl-2-(2E,4E-octadecadienoyl)-3-heptacosanoyl-sn-glycerol

LM ID

LMGL03019W40

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

956.877190

Formula

C₆₂H₁₁₆O₆

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)

TYKBHLWEPYEZBB-ZJMCKXOESA-N

InChi (Click to copy)

InChI=1S/C62H116O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-31-32-33-34-36-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-25-23-20-17-14-11-8-5-2/h47,50,53,56,59H,4-46,48-49,51-52,54-55,57-58H2,1-3H3/b50-47+,56-53+/t59-/m1/s1

SMILES (Click to copy)

C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(/C=C/C=C/CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O