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In-Silico Structure Database (LMISSD)

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Common Name

TG(27:0/13:0/20:3(5Z,8Z,11Z))

Systematic Name

1-heptacosanoyl-2-tridecanoyl-3-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycerol

LM ID

LMGL0301JMLN

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)

ITIQMZHJSZTBEU-XPNWSFPASA-N

InChi (Click to copy)

InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-32-33-34-36-38-40-42-45-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-43-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-44-41-39-37-35-27-25-23-20-17-14-11-8-5-2/h25,27,37,39,44,46,60H,4-24,26,28-36,38,40-43,45,47-59H2,1-3H3/b27-25-,39-37-,46-44-/t60-/m0/s1

SMILES (Click to copy)

C(OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O