LIPID MAPS

In-Silico Structure Database (LMISSD)

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Common Name

TG(O-14:0/12:0/18:3(6Z,9Z,12Z))

Systematic Name

1-tetradecyl-2-dodecanoyl-3-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycerol

LM ID

LMGL03029AFQ

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

730.647525

Formula

C₄₇H₈₆O₅

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)

WWZQTDXUQPZYLD-GGANUHANSA-N

InChi (Click to copy)

InChI=1S/C47H86O5/c1-4-7-10-13-16-19-21-23-24-25-26-29-31-34-37-40-46(48)51-44-45(52-47(49)41-38-35-32-28-18-15-12-9-6-3)43-50-42-39-36-33-30-27-22-20-17-14-11-8-5-2/h16,19,23-24,26,29,45H,4-15,17-18,20-22,25,27-28,30-44H2,1-3H3/b19-16-,24-23-,29-26-/t45-/m1/s1

SMILES (Click to copy)

C(OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCC)=O)COCCCCCCCCCCCCCC