In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGL03049ABU
Common NameTG(P-14:0/10:0/22:5(4Z,7Z,10Z,13Z,16Z))
Systematic Name2-decanoyl-3-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycerol
SynonymsTG(P-46:5); TG(P-14:0_10:0_22:5)
Exact Mass
752.6319 (neutral)    Calculate m/z:
FormulaC49H84O5
CategoryGlycerolipids [GL]
Main ClassTriradylglycerols [GL03]
Sub Class1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)-
InChIKeyVXMNSPIFQRCIAH-LWSRCVNSSA-N
InChIInChI=1S/C49H84O5/c1-4-7-10-13-16-18-20-22-23-24-25-26-27-28-29-31-34-36-39-42-4
8(50)53-46-47(54-49(51)43-40-37-33-15-12-9-6-3)45-52-44-41-38-35-32-30-21-19-17-
14-11-8-5-2/h16,18,22-23,25-26,28-29,34,36,41,44,47H,4-15,17,19-21,24,27,30-33,3
5,37-40,42-43,45-46H2,1-3H3/b18-16-,23-22-,26-25-,29-28-,36-34-,44-41-/t47-/m1/s
1
SMILESC(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCC)=O)CO/C=C\CC
CCCCCCCCCC
MS Spectra-      Predict MS/MS spectrum ([M+NH4]+)
StatusActive (generated by computational methods)