In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP05029AKD
Common NamePGP(O-16:1(9Z)/18:3(9Z,12Z,15Z))
Systematic Name1-(9Z-hexadecenyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-sn-
glycerol-3'-phosphate)
SynonymsPGP(O-34:4); PGP(O-16:1/18:3)
Exact Mass
808.4656 (neutral)    Calculate m/z:
FormulaC40H74O12P2
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoglycerophosphates [GP05]
Sub Class1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]
PubChem Compound ID (CID)-
InChIKeyPJZTWOKCYJMGBE-PKUGACGXSA-N
InChIInChI=1S/C40H74O12P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-40(42)52-39(
37-51-54(46,47)50-35-38(41)34-49-53(43,44)45)36-48-33-31-29-27-25-23-21-18-16-14
-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,38-39,41H,3-4,6,8-10,12,15,18,20-37H2,1-2H
3,(H,46,47)(H2,43,44,45)/b7-5-,13-11-,16-14-,19-17-/t38-,39+/m0/s1
SMILES[C@]([H])(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O
)COCCCCCCCC/C=C\CCCCCC
MS Spectra-     
StatusActive (generated by computational methods)