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In-Silico Structure Database (LMISSD)

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Common Name

TG(29:0/20:3(5Z,8Z,11Z)/11:0)

Systematic Name

1-nonacosanoyl-2-(5Z,8Z,11Z-eicosatrienoyl)-3-undecanoyl-sn-glycerol

LM ID

LMGL0301JZO5

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)

XVXZSWBBEJLQMH-FHFAWYLESA-N

InChi (Click to copy)

InChI=1S/C63H116O6/c1-4-7-10-13-16-19-21-23-25-27-28-29-30-31-32-33-34-35-37-38-40-42-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-18-15-12-9-6-3)69-63(66)57-54-51-48-45-43-41-39-36-26-24-22-20-17-14-11-8-5-2/h24,26,39,41,45,48,60H,4-23,25,27-38,40,42-44,46-47,49-59H2,1-3H3/b26-24-,41-39-,48-45-/t60-/m0/s1

SMILES (Click to copy)

C(OC(=O)CCCCCCCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O