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In-Silico Structure Database (LMISSD)

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Common Name

TG(26:1(5Z)/16:0/18:2(2E,4E))

Systematic Name

1-(5Z-hexacosenoyl)-2-hexadecanoyl-3-(2E,4E-octadecadienoyl)-sn-glycerol

LM ID

LMGL0301I1M8

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)

QOOUBDPRICHMSO-QSTGBLIZSA-N

InChi (Click to copy)

InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-36-39-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-37-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-38-35-26-23-20-17-14-11-8-5-2/h44,46-47,49,52,55,60H,4-43,45,48,50-51,53-54,56-59H2,1-3H3/b47-44-,49-46+,55-52-/t60-/m0/s1

SMILES (Click to copy)

C(OC(=O)/C=C\C=C\CCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCC/C=C\CCCCCCCCCCCCCCCCCCCC)=O