In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGL03049FQ5
Common NameTG(P-16:0/12:0/18:4(6Z,9Z,12Z,15Z))
Systematic Name1-(1Z-hexadecenyl)-2-dodecanoyl-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-
glycerol
SynonymsTG(P-46:4); TG(P-16:0_12:0_18:4)
Exact Mass
754.6475 (neutral)    Calculate m/z:
FormulaC49H86O5
CategoryGlycerolipids [GL]
Main ClassTriradylglycerols [GL03]
Sub Class1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)-
InChIKeySZZOCQZNQZXJRR-NPAMRQNGSA-N
InChIInChI=1S/C49H86O5/c1-4-7-10-13-16-19-21-23-25-26-28-31-33-36-39-42-48(50)53-46-4
7(54-49(51)43-40-37-34-30-18-15-12-9-6-3)45-52-44-41-38-35-32-29-27-24-22-20-17-
14-11-8-5-2/h7,10,16,19,23,25,28,31,41,44,47H,4-6,8-9,11-15,17-18,20-22,24,26-27
,29-30,32-40,42-43,45-46H2,1-3H3/b10-7-,19-16-,25-23-,31-28-,44-41-/t47-/m1/s1
SMILESC(OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCCCC)=O)CO/C=C\CCCCCCC
CCCCCCC
MS Spectra-      Predict MS/MS spectrum ([M+NH4]+)
StatusActive (generated by computational methods)