phosphatidylglycerophosphate (1-octadecenoyl(9Z), 2-palmitoyl) (PAMDB120200)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120200
Identification
Name: phosphatidylglycerophosphate (1-octadecenoyl(9Z), 2-palmitoyl)
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • phosphatidylglycerophosphate (1-18:1(9Z), 2-16:1)
Chemical Formula: C40H75O13P2
Average Molecular Weight: 825.972
Monoisotopic Molecular Weight: 828.49176
InChI Key: WQMDYQSTTXRXLQ-HGWHEPCSSA-K
InChI:InChI=1S/C40H78O13P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(42)49-35-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)53-40(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37-38,41H,3-16,19-36H2,1-2H3,(H,47,48)(H2,44,45,46)/p-3/b18-17-/t37-,38+/m0/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(OCC(O)COP(=O)([O-])[O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as phosphatidylglycerophosphates. These are glycerophosphoglycerophosphates in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Glycerophospholipids
Sub ClassGlycerophosphoglycerophosphates
Direct Parent Phosphatidylglycerophosphates
Alternative Parents
Substituents
  • Diacylglycerophosphoglycerophosphate
  • Sn-glycerol-3-phosphate
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Carbonyl group
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic anion
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass825.9618ChemAxon
logP11.8786ChemAxon
H-bond acceptors13ChemAxon
H-bond donors1ChemAxon
Rotatable bonds43ChemAxon
PSA223.4600ChemAxon
RO5 violations3ChemAxon
RO3 violations5ChemAxon
Refractivity217.1223ChemAxon
Atoms130ChemAxon
Rings0ChemAxon
Heavy atoms55ChemAxon
Hydrogen atoms75ChemAxon
Heteroatoms15ChemAxon
N/O atoms13ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers2ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers2ChemAxon
Stereo double bonds1ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds1ChemAxon
Undefined stereo double bonds 0ChemAxon
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: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    BioCycCPDQT-520