In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP04029AKP
Common NamePG(O-16:1(9Z)/20:3(8Z,11Z,14Z))
Systematic Name1-(9Z-hexadecenyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-sn-
glycerol)
SynonymsPG(O-36:4); PG(O-16:1/20:3)
Exact Mass
756.5305 (neutral)    Calculate m/z:
FormulaC42H77O9P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoglycerols [GP04]
Sub Class1-alkyl,2-acylglycerophosphoglycerols [GP0402]
PubChem Compound ID (CID)-
InChIKeyKUDUSKLYPUSGQD-VCIZLDQPSA-N
InChIInChI=1S/C42H77O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-42(45)51
-41(39-50-52(46,47)49-37-40(44)36-43)38-48-35-33-31-29-27-25-23-18-16-14-12-10-8
-6-4-2/h11,13-14,16-17,19,21-22,40-41,43-44H,3-10,12,15,18,20,23-39H2,1-2H3,(H,4
6,47)/b13-11-,16-14-,19-17-,22-21-/t40-,41+/m0/s1
SMILES[C@]([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)COCCCC
CCCC/C=C\CCCCCC
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)