In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGL03049C3R
Common NameTG(P-14:0/20:4(5E,8E,11E,14E)/11:0)
Systematic Name2-(5E,8E,11E,14E-eicosatetraenoyl)-3-undecanoyl-sn-glycerol
SynonymsTG(P-45:4); TG(P-14:0_11:0_20:4)
Exact Mass
740.6319 (neutral)    Calculate m/z:
FormulaC48H84O5
CategoryGlycerolipids [GL]
Main ClassTriradylglycerols [GL03]
Sub Class1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)-
InChIKeyIFJFPLWPGUXUGW-QNBFHHOHSA-N
InChIInChI=1S/C48H84O5/c1-4-7-10-13-16-19-21-23-24-25-26-27-28-30-33-36-39-42-48(50)5
3-46(45-52-47(49)41-38-35-32-18-15-12-9-6-3)44-51-43-40-37-34-31-29-22-20-17-14-
11-8-5-2/h16,19,23-24,26-27,30,33,40,43,46H,4-15,17-18,20-22,25,28-29,31-32,34-3
9,41-42,44-45H2,1-3H3/b19-16+,24-23+,27-26+,33-30+,43-40-/t46-/m1/s1
SMILESC(OC(=O)CCCCCCCCCC)[C@]([H])(OC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O)CO/C=C\CCCCCC
CCCCCC
MS Spectra-      Predict MS/MS spectrum ([M+NH4]+)
StatusActive (generated by computational methods)