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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2017-02-24 01:29:35 UTC
Update Date2019-07-23 07:17:57 UTC
HMDB IDHMDB0062190
Secondary Accession Numbers
  • HMDB62190
Metabolite Identification
Common Name1-palmitoyl-dihydroxyacetone-phosphate
Description1-palmitoyl-dihydroxyacetone-phosphate, also known as palmitoyl glycerone phosphoric acid or hexadecanoyl dihydroxyacetone phosphoric acid, belongs to the class of organic compounds known as o-acylglycerone-phosphates. These are glycerone-3-phosphates carrying an acyl substituent at the 1-position. 1-palmitoyl-dihydroxyacetone-phosphate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1563866277
Synonyms
ValueSource
Hexadecanoic acid 2-oxo-3-(phosphonooxy)propyl esterChEBI
Hexadecanoyl dihydroxyacetone phosphateChEBI
Palmitoyl dihydroxyacetone phosphateChEBI
Palmitoyl glycerone phosphateChEBI
Palmitoylglycerone phosphateChEBI
Hexadecanoate 2-oxo-3-(phosphonooxy)propyl esterGenerator
Hexadecanoyl dihydroxyacetone phosphoric acidGenerator
Palmitoyl dihydroxyacetone phosphoric acidGenerator
Palmitoyl glycerone phosphoric acidGenerator
Palmitoylglycerone phosphoric acidGenerator
1-Palmitoyl-dihydroxyacetone-phosphoric acidGenerator
1-Palmitoylglycerone 3-phosphoric acidGenerator
Chemical FormulaC19H37O7P
Average Molecular Weight408.4666
Monoisotopic Molecular Weight408.22769005
IUPAC Name[3-(hexadecanoyloxy)-2-oxopropoxy]phosphonic acid
Traditional Namepalmitoylglycerone phosphate
CAS Registry Number17378-38-0
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O
InChI Identifier
InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h2-17H2,1H3,(H2,22,23,24)
InChI KeyMLWXSIMRTQAWHY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as o-acylglycerone-phosphates. These are glycerone-3-phosphates carrying an acyl substituent at the 1-position.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentO-acylglycerone-phosphates
Alternative Parents
Substituents
  • O-acylglycerone-phosphate
  • Monosaccharide phosphate
  • Fatty acid ester
  • Alpha-acyloxy ketone
  • Monoalkyl phosphate
  • Monosaccharide
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Fatty acyl
  • Alkyl phosphate
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0014 g/lALOGPS
LogP4.57ALOGPS
Predicted Properties
PropertyValueSource
logP4.57ALOGPS
logP5.27ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)1.19ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area110.13 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity104.06 m³·mol⁻¹ChemAxon
Polarizability46.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01p9-3931000000-b1d81e76708bda171f0eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4j-5367900000-5dbbb700186815389426Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01pa-4984100000-9101a6686b51c7757e68Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000w-9520000000-b7d302f5f61ac047a04bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a70-7391800000-4a3e8e2385e0a6ee1f3bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9010000000-478f0cf685c7a6415693Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-8712ebcd8abea65d5ddaSpectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID146664
KEGG Compound IDC01192
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound167650
PDB IDNot Available
ChEBI ID17868
Food Biomarker OntologyNot Available
VMH IDM00550
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available