In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGL030490YA
Common NameTG(P-18:1(11Z)/11:0/18:4(6Z,9Z,12Z,15Z))
Systematic Name1-(1Z,11Z-octadecadienyl)-2-undecanoyl-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-
glycerol
SynonymsTG(P-47:5); TG(P-18:1_11:0_18:4)
Exact Mass
766.6475 (neutral)    Calculate m/z:
FormulaC50H86O5
CategoryGlycerolipids [GL]
Main ClassTriradylglycerols [GL03]
Sub Class1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)-
InChIKeyIIDARBZDSSPGSE-DHKQXVMWSA-N
InChIInChI=1S/C50H86O5/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-36-39-42-45-53-46-48(5
5-50(52)44-41-38-34-18-15-12-9-6-3)47-54-49(51)43-40-37-35-32-30-28-26-24-22-20-
17-14-11-8-5-2/h8,11,17,19-21,24,26,30,32,42,45,48H,4-7,9-10,12-16,18,22-23,25,2
7-29,31,33-41,43-44,46-47H2,1-3H3/b11-8-,20-17-,21-19-,26-24-,32-30-,45-42-/t48-
/m1/s1
SMILESC(OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCCC)=O)CO/C=C\CCCCCCCC
/C=C\CCCCCC
MS Spectra-      Predict MS/MS spectrum ([M+NH4]+)
StatusActive (generated by computational methods)