In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP05029AMK
Common NamePGP(O-18:0/18:2(9E,12E))
Systematic Name1-octadecyl-2-(9E,12E-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'-
phosphate)
SynonymsPGP(O-36:2); PGP(O-18:0/18:2)
Exact Mass
840.5282 (neutral)    Calculate m/z:
FormulaC42H82O12P2
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoglycerophosphates [GP05]
Sub Class1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]
PubChem Compound ID (CID)-
InChIKeySFKVKJUFRAXSLK-XRUXANRUSA-N
InChIInChI=1S/C42H82O12P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-50-38-41(
39-53-56(48,49)52-37-40(43)36-51-55(45,46)47)54-42(44)34-32-30-28-26-24-22-20-18
-16-14-12-10-8-6-4-2/h12,14,18,20,40-41,43H,3-11,13,15-17,19,21-39H2,1-2H3,(H,48
,49)(H2,45,46,47)/b14-12+,20-18+/t40-,41+/m0/s1
SMILES[C@]([H])(OC(CCCCCCC/C=C/C/C=C/CCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O)CO
CCCCCCCCCCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)