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In-Silico Structure Database (LMISSD)

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Common Name

TG(22:2(13Z,16Z)/16:0/22:1(13Z))

Systematic Name

1-(13Z,16Z-docosadienoyl)-2-hexadecanoyl-3-(13Z-docosenoyl)-sn-glycerol

LM ID

LMGL0301G9VP

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)

FVDYYPMNUFXGPD-SWORMYSDSA-N

InChi (Click to copy)

InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-37-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h16,19,25-28,60H,4-15,17-18,20-24,29-59H2,1-3H3/b19-16-,27-25-,28-26-/t60-/m1/s1

SMILES (Click to copy)

C(OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O