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In-Silico Structure Database (LMISSD)

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Common Name

TG(22:1(13Z)/17:0/18:2(9Z,12Z))

Systematic Name

1-(13Z-docosenoyl)-2-heptadecanoyl-3-(9Z,12Z-octadecadienoyl)-sn-glycerol

LM ID

LMGL0301G4QL

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

926.830240

Formula

C₆₀H₁₁₀O₆

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)

VJNFUJQTDSSNBX-WIXYFOKHSA-N

InChi (Click to copy)

InChI=1S/C60H110O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-33-36-38-41-44-47-50-53-59(62)65-56-57(66-60(63)54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-35-32-26-23-20-17-14-11-8-5-2/h17,20,25-26,28,32,57H,4-16,18-19,21-24,27,29-31,33-56H2,1-3H3/b20-17-,28-25-,32-26-/t57-/m0/s1

SMILES (Click to copy)

C(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O