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In-Silico Structure Database (LMISSD)

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Common Name

TG(16:1(9Z)/18:1(11Z)/26:1(5Z))

Systematic Name

1-(9Z-hexadecenoyl)-2-(11Z-octadecenoyl)-3-(5Z-hexacosenoyl)-sn-glycerol

LM ID

LMGL0301ASIM

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)

SMOSFURJINDXBH-UGITVRGWSA-N

InChi (Click to copy)

InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-36-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-35-26-23-20-17-14-11-8-5-2/h20-21,23-24,44,47,60H,4-19,22,25-43,45-46,48-59H2,1-3H3/b23-20-,24-21-,47-44-/t60-/m1/s1

SMILES (Click to copy)

C(OC(=O)CCC/C=C\CCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCC/C=C\CCCCCC)=O