dipalmitoyl phosphatidate (CHEM042212)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:54:44 UTC
Update Date2016-11-09 01:22:37 UTC
Accession NumberCHEM042212
Identification
Common Namedipalmitoyl phosphatidate
ClassSmall Molecule
DescriptionA phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of dihexadecanoylphosphatidic acid; major species at pH 7.3.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2-Dihexadecanoylglycero-3-phosphate(2-)ChEBI
1,2-Dipalmitoyl-sn-glycero-3-phosphate(2-)ChEBI
1,2-Dipalmitoylglycero-3-phosphate(2-)ChEBI
2,3-Bis(palmitoyloxy)propyl phosphateChEBI
Dipalmitoyl phosphatidate(2-)ChEBI
1,2-Dihexadecanoylglycero-3-phosphoric acid(2-)Generator
1,2-Dipalmitoyl-sn-glycero-3-phosphoric acid(2-)Generator
1,2-Dipalmitoylglycero-3-phosphoric acid(2-)Generator
2,3-Bis(palmitoyloxy)propyl phosphoric acidGenerator
Dipalmitoyl phosphatidic acid(2-)Generator
Dihexadecanoyl phosphatidic acid(2-)Generator
1-(Hexadecanoyloxy)-3-(phosphonatooxy)propan-2-yl hexadecanoic acidGenerator
Dipalmitoyl phosphatidic acidGenerator
Chemical FormulaC35H67O8P
Average Molecular Mass646.888 g/mol
Monoisotopic Mass646.458 g/mol
CAS Registry NumberNot Available
IUPAC Name1-(hexadecanoyloxy)-3-(phosphonatooxy)propan-2-yl hexadecanoate
Traditional Name1-(hexadecanoyloxy)-3-(phosphonatooxy)propan-2-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/p-2
InChI KeyPORPENFLTBBHSG-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,2-diacylglycerol-3-phosphates. These are glycerol-3-phosphates in which the glycerol moiety is bonded to two aliphatic chains through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphates
Direct Parent1,2-diacylglycerol-3-phosphates
Alternative Parents
Substituents
  • 1,2-diacylglycerol-3-phosphate
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Organic phosphoric acid derivative
  • Alkyl phosphate
  • Phosphoric acid ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility7.2e-05 g/LALOGPS
logP8.63ALOGPS
logP11.88ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)1.32ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area125.02 ŲChemAxon
Rotatable Bond Count36ChemAxon
Refractivity176.33 m³·mol⁻¹ChemAxon
Polarizability80.2 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-0000009000-6c5d51790d44b8f28697Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f6t-0000059000-f0c15a320524af660ac4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-0006093000-7e3d155745f467b43ae7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000009000-8e723670c2d6da7d1500Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000099000-cef7e1d91751b702106eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xr-0000946000-9592d132939363ae4ad4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000009000-5d6932d42201ac99e40aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052e-1166109000-3a40d8a06827026e1331Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1191101000-55ca7d5b11a7d0030aeaSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0304339
FooDB IDFDB030831
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID3547763
ChEBI ID77446
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24462247