In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGL03049HIW
Common NameTG(P-16:0/18:3(6Z,9Z,12Z)/13:0)
Systematic Name1-(1Z-hexadecenyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-3-tridecanoyl-sn-glycerol
SynonymsTG(P-47:3); TG(P-16:0_13:0_18:3)
Exact Mass
770.6788 (neutral)    Calculate m/z:
FormulaC50H90O5
CategoryGlycerolipids [GL]
Main ClassTriradylglycerols [GL03]
Sub Class1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)-
InChIKeyDRCFELKXHOSGAS-BWACNYGLSA-N
InChIInChI=1S/C50H90O5/c1-4-7-10-13-16-19-22-24-26-27-29-32-35-38-41-44-50(52)55-48(4
7-54-49(51)43-40-37-34-31-21-18-15-12-9-6-3)46-53-45-42-39-36-33-30-28-25-23-20-
17-14-11-8-5-2/h16,19,24,26,29,32,42,45,48H,4-15,17-18,20-23,25,27-28,30-31,33-4
1,43-44,46-47H2,1-3H3/b19-16-,26-24-,32-29-,45-42-/t48-/m1/s1
SMILESC(OC(=O)CCCCCCCCCCCC)[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)CO/C=C\CCCCCCCCC
CCCCC
MS Spectra-      Predict MS/MS spectrum ([M+NH4]+)
StatusActive (generated by computational methods)