LIPID MAPS

In-Silico Structure Database (LMISSD)

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Common Name

TG(14:0/25:0/20:2(5Z,8Z))

Systematic Name

1-tetradecanoyl-2-pentacosanoyl-3-(5Z,8Z-eicosadienoyl)-sn-glycerol

LM ID

LMGL03019ZOF

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)

SPPMPHLFQAMOJO-VLLCESMASA-N

InChi (Click to copy)

InChI=1S/C62H116O6/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-32-34-36-38-41-44-47-50-53-56-62(65)68-59(57-66-60(63)54-51-48-45-42-39-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-33-27-25-23-20-17-14-11-8-5-2/h35,37,43,46,59H,4-34,36,38-42,44-45,47-58H2,1-3H3/b37-35-,46-43-/t59-/m1/s1

SMILES (Click to copy)

C(OC(=O)CCC/C=C\C/C=C\CCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O