Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP04010030
Common NamePG(6:0/6:0)
Systematic Name1,2-dihexanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
SynonymsHexanoic acid, 1-[[[(2,3-dihydroxypropoxy)hydroxyphosphinyl]oxy]methyl]-1,2-
ethanediyl ester, (R)-; PG(12:0); PG(6:0/6:0)
Exact Mass
442.1968 (neutral)    Calculate m/z:
FormulaC18H35O10P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoglycerols [GP04]
Sub ClassDiacylglycerophosphoglycerols [GP0401]
LIPIDAT ID9128
PubChem CID9547124
SWISSLIPIDS IDSLM:000041305
InChIKeyCNAHGDCINXNHER-JKSUJKDBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H35O10P/c1-3-5-7-9-17(21)25-13-16(28-18(22)10-8-6-4-2)14-27-29(23,24
)26-12-15(20)11-19/h15-16,19-20H,3-14H2,1-2H3,(H,23,24)/t15-,16+/m0/s1
SMILES[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCC)=O)COC(CCCCC)=O)(=O)O
MS SpectraView MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings0Aromatic Rings0Rotatable Bonds20
 van der Waals
Molecular Volume
422.41Topological Polar
Surface Area
148.82Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
10
 logP3.97Molar
Refractivity
106.79    
LIPID MAPS abbreviations for glycerophospholipids (GP)

The LIPID MAPS glycerophospholipid abbreviations (PC, PE, etc.) are used here to refer to species with one or two radyl side-chains where the structures of the side chains are indicated within parentheses in the 'Headgroup(sn1/sn2)' format (e.g. PC(16:0/18:1(9Z)). By default, R stereochemistry at the C-2 carbon of glycerol and attachment of the headgroup at the sn3 position is assumed. Also, acyl chains are assumed by default. The 'O-' prefix is used to indicate the presence of an alkyl ether substituent e.g. PC(O-16:0/18:1(9Z)), whereas the 'P-' prefix is used for the 1Z-alkenyl ether (Plasmalogen) substituent e.g. PC(P-16:0/18:1(9Z)).

For molecules with opposite (S) stereochemistry at C2 of the glycerol group and attachment of the headgroup at the sn1 position, the stereochemistry specification of [S] is appended to the abbreviation. The 'Headgroup(sn3/sn2)' abbreviation format is used.

For molecules with unknown stereochemistry at the C-2 carbon of the glycerol group, the stereochemistry specification of [U] is appended to the abbreviation and the structure is drawn with C-2 stereochemistry unspecified.