Structure database (LMSD)

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LM IDLMGP04040008
Common NamePG
Systematic Name2,3-diphytanyl-sn-glycero-1-phospho-(1'-sn-glycerol)
SynonymsPG; PG
Exact Mass
806.6765 (neutral)    Calculate m/z:
FormulaC46H95O8P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoglycerols [GP04]
Sub ClassDialkylglycerophosphoglycerols [GP0404]
AbbrevPG dO-40:0
Abbrev ChainsPG O-20:0_O-20:0
PubChem CID53477532
InChIKeyAFYVWQWWQKSZEV-ZSOYRCJWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C46H95O8P/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-51-35-46(36-54-55(49,50)53-34-45(48)33-47)52-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h37-48H,11-36H2,1-10H3,(H,49,50)/t39-,40-,41-,42-,43-,44-,45+,46+/m1/s1
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SMILES
O(CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C[C@]([H])(OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)COP(O)(=O)OC[C@](O)([H])CO
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms55Rings0Aromatic Rings0Rotatable Bonds40
 van der Waals
Molecular Volume
894.51Topological Polar
Surface Area
114.68Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
8
 logP15.26Molar
Refractivity
236.21    
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.