LIPID MAPS

In-Silico Structure Database (LMISSD)

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Common Name

TG(22:1(13Z)/24:1(15Z)/13:0)

Systematic Name

1-(13Z-docosenoyl)-2-(15Z-tetracosenoyl)-3-tridecanoyl-sn-glycerol

LM ID

LMGL0301G7ZG

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)

FJTDFMXNGSPWQB-ZUWQKSSYSA-N

InChi (Click to copy)

InChI=1S/C62H116O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-33-35-37-39-41-44-47-50-53-56-62(65)68-59(57-66-60(63)54-51-48-45-42-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-38-36-34-32-29-27-25-23-20-17-14-11-8-5-2/h24-27,59H,4-23,28-58H2,1-3H3/b26-24-,27-25-/t59-/m0/s1

SMILES (Click to copy)

C(OC(=O)CCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O