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In-Silico Structure Database (LMISSD)

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Common Name

TG(18:3(9Z,12Z,15Z)/11:0/31:0)

Systematic Name

1-(9Z,12Z,15Z-octadecatrienoyl)-2-undecanoyl-3-hentriacontanoyl-sn-glycerol

LM ID

LMGL0301DU6U

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)

MVEQVUANWUBOGZ-VEXNSCQMSA-N

InChi (Click to copy)

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

SMILES (Click to copy)

C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O