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In-Silico Structure Database (LMISSD)

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Common Name

TG(20:3(5Z,8Z,11Z)/29:0/11:0)

Systematic Name

1-(5Z,8Z,11Z-eicosatrienoyl)-2-nonacosanoyl-3-undecanoyl-sn-glycerol

LM ID

LMGL0301FL5H

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)

IAYPCLZIXHMMCJ-SQCPKHKISA-N

InChi (Click to copy)

InChI=1S/C63H116O6/c1-4-7-10-13-16-19-21-23-25-27-28-29-30-31-32-33-34-35-37-39-41-43-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-42-40-38-36-26-24-22-20-17-14-11-8-5-2/h24,26,38,40,44,47,60H,4-23,25,27-37,39,41-43,45-46,48-59H2,1-3H3/b26-24-,40-38-,47-44-/t60-/m0/s1

SMILES (Click to copy)

C(OC(=O)CCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O