LIPID MAPS

In-Silico Structure Database (LMISSD)

View 3D

Common Name

TG(22:1(13Z)/16:1(9Z)/22:1(13Z))

Systematic Name

1,3-di-(13Z-docosenoyl)-2-(9Z-hexadecenoyl)-sn-glycerol

LM ID

LMGL0301G4OY

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

968.877190

Formula

C₆₃H₁₁₆O₆

Predict MS/MS spectrum ([M+NH4]+)

Download as...

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)

WCCRVFFTKSGKIN-CABVQDRLSA-N

InChi (Click to copy)

InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-37-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h21,24-28,60H,4-20,22-23,29-59H2,1-3H3/b24-21-,27-25-,28-26-

SMILES (Click to copy)

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