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In-Silico Structure Database (LMISSD)

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Common Name

TG(23:0/22:2(13Z,16Z)/12:0)

Systematic Name

1-tricosanoyl-2-(13Z,16Z-docosadienoyl)-3-dodecanoyl-sn-glycerol

LM ID

LMGL0301H8OI

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)

AORLLLCFODCZSQ-MRLFMDDUSA-N

InChi (Click to copy)

InChI=1S/C60H112O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-32-34-36-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-37-35-33-30-28-26-24-22-20-17-14-11-8-5-2/h17,20,24,26,57H,4-16,18-19,21-23,25,27-56H2,1-3H3/b20-17-,26-24-/t57-/m0/s1

SMILES (Click to copy)

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