1-18:1-2-16:0-phosphatidylglycerol (PAMDB120040)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120040
Identification
Name: 1-18:1-2-16:0-phosphatidylglycerol
Description:A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1−) in which the 1- and 2-acyl groups are specified as (9Z)-octadec-9-enoyl (oleoyl) and hexadecanoyl (palmitoyl) respectively; major species at pH 7.3.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
  • 1-oleoyl-2-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1−)
  • PG(18:1(9Z)/16:0)
Chemical Formula: C40H76O10P
Average Molecular Weight: 748.008
Monoisotopic Molecular Weight: 748.52545
InChI Key: GTCKEWVHTGGUSN-ZCXUNETKSA-M
InChI:InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/p-1/b18-17-
CAS number: Not Available
IUPAC Name:(2S)-2,3-dihydroxypropyl (2R)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl phosphate
Traditional IUPAC Name: Not Available
SMILES:CCCCCCCCC=CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(CO)O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as phosphatidylglycerols. These are glycerophosphoglycerols in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Glycerophospholipids
Sub ClassGlycerophosphoglycerols
Direct Parent Phosphatidylglycerols
Alternative Parents
Substituents
  • 1,2-diacylglycerophosphoglycerol
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • 1,2-diol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Primary alcohol
  • Organic oxide
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic anion
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
  • phosphatidylglycerol-34:1 (CPD-2183)
Physical Properties
State: Not Available
Charge:-1
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight748.012 g/molPubChem
XLogP3-AA12.3 PubChem
Hydrogen Bond Donor Count2 PubChem
Hydrogen Bond Acceptor Count10 PubChem
Rotatable Bond Count41 PubChem
Exact Mass747.518 g/molPubChem
Monoisotopic Mass747.518 g/molPubChem
Topological Polar Surface Area152 A^2PubChem
Heavy Atom Count51 PubChem
Formal Charge-1 PubChem
Complexity860 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count2 PubChem
Defined Bond Stereocenter Count1 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
phosphatidylglycerophosphate (1-octadecenoyl(9Z), 2-palmitoyl) + Water → 1-18:1-2-16:0-phosphatidylglycerol + phosphate
Pathways:
    Spectra
    Spectra: Not Available
    References
    References:
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    METABOLIGHTSMTBLC72832
    CHEBI72832
    PUBCHEM25246152