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In-Silico Structure Database (LMISSD)

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Common Name

TG(18:2(9E,11E)/26:0/16:1(9Z))

Systematic Name

1-(9E,11E-octadecadienoyl)-2-hexacosanoyl-3-(9Z-hexadecenoyl)-sn-glycerol

LM ID

LMGL0301C8NT

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

968.877190

Formula

C₆₃H₁₁₆O₆

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)

MYUCWDLSLKVLLO-OBDGDFSSSA-N

InChi (Click to copy)

InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-26-23-20-17-14-11-8-5-2/h20-21,23-24,26,35,60H,4-19,22,25,27-34,36-59H2,1-3H3/b23-20+,24-21-,35-26+/t60-/m0/s1

SMILES (Click to copy)

C(OC(=O)CCCCCCC/C=C\CCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C/C=C/CCCCCC)=O