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In-Silico Structure Database (LMISSD)

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Common Name

DG(P-22:1(9Z)/20:4(5Z,8Z,11Z,14Z)/0:0)

Systematic Name

1-(1Z,9Z-docosenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol

LM ID

LMGL02049A29

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

682.590010

Formula

C₄₅H₇₈O₄

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)

KZMYZHFUDKYPCI-IZCDPDSOSA-N

InChi (Click to copy)

InChI=1S/C45H78O4/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-41-48-43-44(42-46)49-45(47)40-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,23,25-26,28,32,34,39,41,44,46H,3-11,13,15-17,19,21-22,24,27,29-31,33,35-38,40,42-43H2,1-2H3/b14-12-,20-18-,25-23-,28-26-,34-32-,41-39-/t44-/m0/s1

SMILES (Click to copy)

OC[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)CO/C=C\CCCCCC/C=C\CCCCCCCCCCCC