Showing metabocard for DHAP(8:0) (BMDB0011685)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:22:52 UTC
Update Date2020-04-22 15:45:57 UTC
BMDB IDBMDB0011685
Secondary Accession Numbers
  • BMDB11685
Metabolite Identification
Common NameDHAP(8:0)
DescriptionDHAP(8:0) 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. Based on a literature review very few articles have been published on DHAP(8:0).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-Capryloylglycerone 3-phosphateHMDB
1-Octanoylglycerone 3-phosphateHMDB
AlkyldihydroxyacetonephosphateHMDB
Octanoyl dhapHMDB
Octanoyl dihydroxyacetone phosphateHMDB
Octanoyl-glycerone 3-phosphateHMDB
OctanoyldihydroxyacetonephosphateHMDB
[3-(Octanoyloxy)-2-oxopropoxy]phosphonateGenerator, HMDB
Chemical FormulaC11H21O7P
Average Molecular Weight296.254
Monoisotopic Molecular Weight296.102489538
IUPAC Name[3-(octanoyloxy)-2-oxopropoxy]phosphonic acid
Traditional Name3-(octanoyloxy)-2-oxopropoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCC(=O)OCC(=O)COP(O)(O)=O
InChI Identifier
InChI=1S/C11H21O7P/c1-2-3-4-5-6-7-11(13)17-8-10(12)9-18-19(14,15)16/h2-9H2,1H3,(H2,14,15,16)
InChI KeyPQQGELFARUCGEM-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 DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.05ALOGPS
logP1.71ChemAxon
logS-2.3ALOGPS
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 Count12ChemAxon
Refractivity67.26 m³·mol⁻¹ChemAxon
Polarizability29.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000j-8900000000-938c4a45f306ee6a0b13View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004m-3930000000-73090c075c711c3517ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9400000000-63eebeadc98d905f3bb5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-d15f0a645758e7d9f287View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1190000000-51e1c79820945e36db4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-5900000000-bb046a9b4c6e42e67ecdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1900000000-d2b568173010e7866d12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-4950000000-d790e8d3f12567bd72a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fc1-5910000000-700b313840cb08c20ef5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052e-9100000000-1ecfd37baa73a2806e4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0590000000-7b37c61be3ec420fc992View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00b9-4900000000-bf8b810ddb0c7cb9ef7eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9100000000-ff89ef345f1824d86e28View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0011685
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028372
KNApSAcK IDNot Available
Chemspider ID30776598
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481029
PDB IDNot Available
ChEBI ID172525
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available