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In-Silico Structure Database (LMISSD)

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Common Name

DG(P-16:1(9Z)/22:6(4Z,7Z,10Z,12E,16Z,19Z)/0:0)

Systematic Name

1-(1Z,9Z-hexadecadienyl)-2-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-sn-glycerol

LM ID

LMGL02049AIT

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

622.496110

Formula

C₄₁H₆₆O₄

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)

QJMXMUKQBWXTGB-MFAAYMLRSA-N

InChi (Click to copy)

InChI=1S/C41H66O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(43)45-40(38-42)39-44-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16,19-22,24,26,30,32,35,37,40,42H,3-4,6,8-10,12,15,17-18,23,25,27-29,31,33-34,36,38-39H2,1-2H3/b7-5-,13-11-,16-14-,20-19+,22-21-,26-24-,32-30-,37-35-/t40-/m0/s1

SMILES (Click to copy)

OC[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)=O)CO/C=C\CCCCCC/C=C\CCCCCC