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In-Silico Structure Database (LMISSD)

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Common Name

DG(18:2(9E,12E)/31:0/0:0)

Systematic Name

1-(9E,12E-octadecadienoyl)-2-hentriacontanoyl-sn-glycerol

LM ID

LMGL02019B2L

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

802.741425

Formula

C₅₂H₉₈O₅

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)

XAHACZDWJQSKQU-UJDOLPRLSA-N

InChi (Click to copy)

InChI=1S/C52H98O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-52(55)57-50(48-53)49-56-51(54)46-44-42-40-38-36-34-32-18-16-14-12-10-8-6-4-2/h12,14,18,32,50,53H,3-11,13,15-17,19-31,33-49H2,1-2H3/b14-12+,32-18+/t50-/m0/s1

SMILES (Click to copy)

OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C/C/C=C/CCCCC)=O