In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGL0304917N
Common NameTG(P-18:1(11Z)/18:1(4E)/11:0)
Systematic Name1-(1Z,11Z-octadecadienyl)-2-(4E-octadecenoyl)-3-undecanoyl-sn-glycerol
SynonymsTG(P-47:2); TG(P-18:1_11:0_18:1)
Exact Mass
772.6945 (neutral)    Calculate m/z:
FormulaC50H92O5
CategoryGlycerolipids [GL]
Main ClassTriradylglycerols [GL03]
Sub Class1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)-
InChIKeyDHXSNNHCFROPCR-GWHVCRRHSA-N
InChIInChI=1S/C50H92O5/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-36-39-42-45-53-46-48(4
7-54-49(51)43-40-37-34-18-15-12-9-6-3)55-50(52)44-41-38-35-32-30-28-26-24-22-20-
17-14-11-8-5-2/h19,21,35,38,42,45,48H,4-18,20,22-34,36-37,39-41,43-44,46-47H2,1-
3H3/b21-19-,38-35+,45-42-/t48-/m1/s1
SMILESC(OC(=O)CCCCCCCCCC)[C@]([H])(OC(CC/C=C/CCCCCCCCCCCCC)=O)CO/C=C\CCCCCCCC/C=C\CCCC
CC
MS Spectra-      Predict MS/MS spectrum ([M+NH4]+)
StatusActive (generated by computational methods)