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In-Silico Structure Database (LMISSD)

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Common Name

TG(12:0/27:0/18:2(9E,12E))

Systematic Name

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

LM ID

LMGL03019PE5

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

928.845890

Formula

C₆₀H₁₁₂O₆

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)

GIRHRTUBNUYOCH-ZZFNQRHKSA-N

InChi (Click to copy)

InChI=1S/C60H112O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-29-30-31-32-33-35-37-39-42-45-48-51-54-60(63)66-57(55-64-58(61)52-49-46-43-40-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-36-34-24-22-20-17-14-11-8-5-2/h17,20,24,34,57H,4-16,18-19,21-23,25-33,35-56H2,1-3H3/b20-17+,34-24+/t57-/m1/s1

SMILES (Click to copy)

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