Structure database (LMSD)

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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]
AbbrevPG 12:0
Abbrev ChainsPG 6:0/6:0
LIPIDAT ID9128
PubChem CID9547124
CHEBI ID73880
SWISSLIPIDS IDSLM:000041305
InChIKeyCNAHGDCINXNHER-JKSUJKDBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=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
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SMILES
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCC)=O)COC(CCCCC)=O)(=O)O
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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.