Structure database (LMSD)

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LM IDLMGP04010907
Common NamePG(16:0/18:0)
Systematic Name1-hexadecanoyl-2-octadecanoyl-glycero-3-phospho-(1'-sn-glycerol)
SynonymsPG(34:0); PG(16:0_18:0)
Exact Mass
750.5411 (neutral)    Calculate m/z:
FormulaC40H79O10P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoglycerols [GP04]
Sub ClassDiacylglycerophosphoglycerols [GP0401]
PubChem CID449008
HMDB IDHMDB0010572
CHEBI ID73241
SWISSLIPIDS IDSLM:000000687
InChIKeyKBPVYRBBONZJHF-QPPIDDCLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C40H79O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/t37-,38+/m0/s1
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SMILES
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O)(=O)O
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MS SpectraView MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms51Rings0Aromatic Rings0Rotatable Bonds42
 van der Waals
Molecular Volume
803.01Topological Polar
Surface Area
148.82Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
10
 logP12.55Molar
Refractivity
208.37    
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.