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In-Silico Structure Database (LMISSD)

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Common Name

TG(18:3(6Z,9Z,12Z)/16:0/26:0)

Systematic Name

1-(6Z,9Z,12Z-octadecatrienoyl)-2-hexadecanoyl-3-hexacosanoyl-sn-glycerol

LM ID

LMGL0301DQBD

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)

PVPZAWKQPMPYGZ-OYXWOXRESA-N

InChi (Click to copy)

InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-36-39-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-37-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-38-35-26-23-20-17-14-11-8-5-2/h17,20,26,35,40,43,60H,4-16,18-19,21-25,27-34,36-39,41-42,44-59H2,1-3H3/b20-17-,35-26-,43-40-/t60-/m1/s1

SMILES (Click to copy)

C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O