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In-Silico Structure Database (LMISSD)

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Common Name

TG(18:3(9Z,12Z,15Z)/13:0/29:0)

Systematic Name

1-(9Z,12Z,15Z-octadecatrienoyl)-2-tridecanoyl-3-nonacosanoyl-sn-glycerol

LM ID

LMGL0301DVBE

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)

XJRPLBWKMLEUAL-PRLHRJALSA-N

InChi (Click to copy)

InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-31-32-33-34-35-36-38-40-42-45-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-43-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-44-41-39-37-25-23-20-17-14-11-8-5-2/h8,11,17,20,25,37,60H,4-7,9-10,12-16,18-19,21-24,26-36,38-59H2,1-3H3/b11-8-,20-17-,37-25-/t60-/m1/s1

SMILES (Click to copy)

C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O