LIPID MAPS

In-Silico Structure Database (LMISSD)

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Common Name

TG(12:0/21:0/26:2(5Z,9E))

Systematic Name

1-dodecanoyl-2-heneicosanoyl-3-(5Z,9E-hexacosadienoyl)-sn-glycerol

LM ID

LMGL03019N8H

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)

MELXIAOSNCUCFA-VWIMCFPRSA-N

InChi (Click to copy)

InChI=1S/C62H116O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-31-32-33-35-36-38-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-39-37-34-28-26-24-22-20-17-14-11-8-5-2/h35-36,43,46,59H,4-34,37-42,44-45,47-58H2,1-3H3/b36-35+,46-43-/t59-/m1/s1

SMILES (Click to copy)

C(OC(=O)CCC/C=C\CC/C=C/CCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O