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In-Silico Structure Database (LMISSD)

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Common Name

DG(P-22:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)

Systematic Name

1-(1Z,9Z-docosenyl)-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycerol

LM ID

LMGL02049A3I

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

708.605660

Formula

C₄₇H₈₀O₄

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)

FZJXRBJCUDAQTF-ZMKLFDPVSA-N

InChi (Click to copy)

InChI=1S/C47H80O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50-45-46(44-48)51-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24-27,30,32,36,38,41,43,46,48H,3-11,13,15-17,19,21-23,28-29,31,33-35,37,39-40,42,44-45H2,1-2H3/b14-12-,20-18-,26-24-,27-25-,32-30-,38-36-,43-41-/t46-/m0/s1

SMILES (Click to copy)

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