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In-Silico Structure Database (LMISSD)

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Common Name

TG(23:0/20:3(8Z,11Z,14Z)/17:0)

Systematic Name

1-tricosanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-3-heptadecanoyl-sn-glycerol

LM ID

LMGL0301H7ZE

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

968.877190

Formula

C₆₃H₁₁₆O₆

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)

VFVGZMBXFWLFJF-DQJQKEMASA-N

InChi (Click to copy)

InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,36,39,60H,4-16,18-19,21-25,27-28,30-35,37-38,40-59H2,1-3H3/b20-17-,29-26-,39-36-/t60-/m0/s1

SMILES (Click to copy)

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