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In-Silico Structure Database (LMISSD)

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Common Name

TG(O-14:0/15:0/20:4(5Z,8Z,11Z,13E))

Systematic Name

1-tetradecyl-2-pentadecanoyl-3-(5Z,8Z,11Z,13E-eicosatetraenoyl)-sn-glycerol

LM ID

LMGL03029APE

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

798.710125

Formula

C₅₂H₉₄O₅

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)

IRBKKXBKQYJZKB-HKZHTRIFSA-N

InChi (Click to copy)

InChI=1S/C52H94O5/c1-4-7-10-13-16-19-22-25-26-27-28-29-31-33-36-39-42-45-51(53)56-49-50(48-55-47-44-41-38-35-32-24-21-18-15-12-9-6-3)57-52(54)46-43-40-37-34-30-23-20-17-14-11-8-5-2/h19,22,25-26,28-29,33,36,50H,4-18,20-21,23-24,27,30-32,34-35,37-49H2,1-3H3/b22-19+,26-25-,29-28-,36-33-/t50-/m1/s1

SMILES (Click to copy)

C(OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\CCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCC