In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP05029APH
Common NamePGP(O-18:1(11Z)/20:4(7E,10E,13E,16E))
Systematic Name1-(11Z-octadecenyl)-2-(7E,10E,13E,16E-eicosatetraenoyl)-sn-glycero-3-phospho-
(1'-sn-glycerol-3'-phosphate)
SynonymsPGP(O-38:5); PGP(O-18:1/20:4)
Exact Mass
862.5125 (neutral)    Calculate m/z:
FormulaC44H80O12P2
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoglycerophosphates [GP05]
Sub Class1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]
PubChem Compound ID (CID)-
InChIKeyAPPKKIRYYORUIV-ARYLGYQCSA-N
InChIInChI=1S/C44H80O12P2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-44(46)
56-43(41-55-58(50,51)54-39-42(45)38-53-57(47,48)49)40-52-37-35-33-31-29-27-25-23
-20-18-16-14-12-10-8-6-4-2/h7,9,13-16,19,21,24,26,42-43,45H,3-6,8,10-12,17-18,20
,22-23,25,27-41H2,1-2H3,(H,50,51)(H2,47,48,49)/b9-7+,15-13+,16-14-,21-19+,26-24+
/t42-,43+/m0/s1
SMILES[C@]([H])(OC(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)
(O)=O)COCCCCCCCCCC/C=C\CCCCCC
MS Spectra-     
StatusActive (generated by computational methods)