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In-Silico Structure Database (LMISSD)

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Common Name

TG(22:2(13Z,16Z)/13:0/22:0)

Systematic Name

1-(13Z,16Z-docosadienoyl)-2-tridecanoyl-3-docosanoyl-sn-glycerol

LM ID

LMGL0301G9J5

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)

USFBTEVHLPTVPO-UTUVYAKXSA-N

InChi (Click to copy)

InChI=1S/C60H112O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-38-41-43-46-49-52-58(61)64-55-57(66-60(63)54-51-48-45-40-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-42-39-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h16,19,24,26,57H,4-15,17-18,20-23,25,27-56H2,1-3H3/b19-16-,26-24-/t57-/m1/s1

SMILES (Click to copy)

C(OC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O