In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP05029ABC
Common NamePGP(O-14:0/20:1(13E))
Systematic Name1-tetradecyl-2-(13E-eicosenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'-
phosphate)
SynonymsPGP(O-34:1); PGP(O-14:0/20:1)
Exact Mass
814.5125 (neutral)    Calculate m/z:
FormulaC40H80O12P2
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoglycerophosphates [GP05]
Sub Class1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]
PubChem Compound ID (CID)-
InChIKeyDXJTWXPTCSGZGS-ACOKGBTCSA-N
InChIInChI=1S/C40H80O12P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-40(42)
52-39(37-51-54(46,47)50-35-38(41)34-49-53(43,44)45)36-48-33-31-29-27-25-23-16-14
-12-10-8-6-4-2/h13,15,38-39,41H,3-12,14,16-37H2,1-2H3,(H,46,47)(H2,43,44,45)/b15
-13+/t38-,39+/m0/s1
SMILES[C@]([H])(OC(CCCCCCCCCCC/C=C/CCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O)COC
CCCCCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)