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In-Silico Structure Database (LMISSD)

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Common Name

TG(29:0/12:0/18:2(9E,12E))

Systematic Name

1-nonacosanoyl-2-dodecanoyl-3-(9E,12E-octadecadienoyl)-sn-glycerol

LM ID

LMGL0301JW5N

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)

GXGXEYUKWAOCGJ-GIJYLXJQSA-N

InChi (Click to copy)

InChI=1S/C62H116O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-29-30-31-32-33-34-35-37-39-41-44-46-49-52-55-61(64)67-58-59(68-62(65)56-53-50-47-42-18-15-12-9-6-3)57-66-60(63)54-51-48-45-43-40-38-36-24-22-20-17-14-11-8-5-2/h17,20,24,36,59H,4-16,18-19,21-23,25-35,37-58H2,1-3H3/b20-17+,36-24+/t59-/m0/s1

SMILES (Click to copy)

C(OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O