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In-Silico Structure Database (LMISSD)

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Common Name

TG(18:3(6Z,9Z,12Z)/29:0/13:0)

Systematic Name

1-(6Z,9Z,12Z-octadecatrienoyl)-2-nonacosanoyl-3-tridecanoyl-sn-glycerol

LM ID

LMGL0301DUC7

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)

AINIHHGYIYBZAO-QCDIFXMUSA-N

InChi (Click to copy)

InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-31-32-33-34-35-36-38-40-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-39-37-25-23-20-17-14-11-8-5-2/h17,20,25,37,41,44,60H,4-16,18-19,21-24,26-36,38-40,42-43,45-59H2,1-3H3/b20-17-,37-25-,44-41-/t60-/m0/s1

SMILES (Click to copy)

C(OC(=O)CCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O