In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGL0304ASCC
Common NameTG(P-22:0/12:0/12:0)
Systematic Name1-(1Z-docosenyl)-2-dodecanoyl-3-dodecanoyl-sn-glycerol
SynonymsTG(P-46:0); TG(P-22:0_12:0_12:0)
Exact Mass
762.7101 (neutral)    Calculate m/z:
FormulaC49H94O5
CategoryGlycerolipids [GL]
Main ClassTriradylglycerols [GL03]
Sub Class1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)-
InChIKeyMHRLWGCKHUZCAB-BSCSNSBOSA-N
InChIInChI=1S/C49H94O5/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-27-28-29-32-35-38-41-4
4-52-45-47(54-49(51)43-40-37-34-31-18-15-12-9-6-3)46-53-48(50)42-39-36-33-30-17-
14-11-8-5-2/h41,44,47H,4-40,42-43,45-46H2,1-3H3/b44-41-/t47-/m1/s1
SMILESC(OC(=O)CCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCCCCCC
MS Spectra-      Predict MS/MS spectrum ([M+NH4]+)
StatusActive (generated by computational methods)