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In-Silico Structure Database (LMISSD)

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Common Name

TG(23:0/22:1(13Z)/14:1(9Z))

Systematic Name

1-tricosanoyl-2-(13Z-docosenoyl)-3-(9Z-tetradecenoyl)-sn-glycerol

LM ID

LMGL0301H8MA

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)

YWYYGRBZWATURE-XZBBBREKSA-N

InChi (Click to copy)

InChI=1S/C62H116O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-36-34-31-29-27-25-23-20-17-14-11-8-5-2/h15,18,25,27,59H,4-14,16-17,19-24,26,28-58H2,1-3H3/b18-15-,27-25-/t59-/m0/s1

SMILES (Click to copy)

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