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In-Silico Structure Database (LMISSD)

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Common Name

TG(30:0/17:2(9Z,12Z)/12:0)

Systematic Name

1-triacontanoyl-2-(9Z,12Z-heptadecadienoyl)-3-dodecanoyl-sn-glycerol

LM ID

LMGL0301J25O

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

956.877190

Formula

C₆₂H₁₁₆O₆

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)

AFVAYDZJCYATBF-SAVUBCCQSA-N

InChi (Click to copy)

InChI=1S/C62H116O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-39-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-24-22-20-17-14-11-8-5-2/h14,17,22,24,59H,4-13,15-16,18-21,23,25-58H2,1-3H3/b17-14-,24-22-/t59-/m0/s1

SMILES (Click to copy)

C(OC(=O)CCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O