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In-Silico Structure Database (LMISSD)

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Common Name

TG(12:0/26:2(5E,9Z)/21:0)

Systematic Name

1-dodecanoyl-2-(5Z,9E-hexacosadienoyl)-3-heneicosanoyl-sn-glycerol

LM ID

LMGL03019O8W

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)

IQRKSCZOSXYVSL-VCIYFEQNSA-N

InChi (Click to copy)

InChI=1S/C62H116O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-31-32-33-35-37-39-41-44-47-50-53-56-62(65)68-59(57-66-60(63)54-51-48-45-42-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-38-36-34-28-26-24-22-20-17-14-11-8-5-2/h35,37,44,47,59H,4-34,36,38-43,45-46,48-58H2,1-3H3/b37-35-,47-44+/t59-/m1/s1

SMILES (Click to copy)

C(OC(=O)CCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCC/C=C/CC/C=C\CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O