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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 is also known as Palmitoyl glycerone phosphate or Hexadecanoate 2-oxo-3-(phosphonooxy)propyl ester. 1-palmitoyl-dihydroxyacetone-phosphate is considered to be practically insoluble (in water) and acidic. 1-palmitoyl-dihydroxyacetone-phosphate is an other glycerophospholipid lipid molecule
Structure
Data?1563866277
Synonyms
ValueSource
Hexadecanoic acid 2-oxo-3-(phosphonooxy)propyl esterChEBI
Hexadecanoyl dihydroxyacetone phosphateChEBI
Palmitoyl dihydroxyacetone phosphateChEBI
Palmitoyl glycerone phosphateChEBI
Hexadecanoate 2-oxo-3-(phosphonooxy)propyl esterGenerator
Palmitoylglycerone phosphoric acidGenerator
Hexadecanoyl dihydroxyacetone phosphoric acidGenerator
Palmitoyl dihydroxyacetone phosphoric acidGenerator
Palmitoyl glycerone 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
DescriptionThis compound belongs to the class of organic compounds known as o-acylglycerone-phosphates. These are glycerone phosphates carrying an acyl substituent at the 1-position.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassCarbonyl compounds
Sub ClassKetones
Direct ParentO-acylglycerone-phosphates
Alternative Parents
Substituents
  • O-acylglycerone-phosphate
  • Alpha-acyloxy ketone
  • Monoalkyl phosphate
  • Fatty acid ester
  • Fatty acyl
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic phosphate
  • Monosaccharide
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • 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
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01p9-3931000000-b1d81e76708bda171f0eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4j-5367900000-5dbbb700186815389426JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01pa-4984100000-9101a6686b51c7757e68JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000w-9520000000-b7d302f5f61ac047a04bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a70-7391800000-4a3e8e2385e0a6ee1f3bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9010000000-478f0cf685c7a6415693JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-8712ebcd8abea65d5ddaJSpectraViewer | MoNA
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 IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available