Hexadecanoyl-phosphate (n-C16:0) (PAMDB001634)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB001634
Identification
Name: Hexadecanoyl-phosphate (n-C16:0)
Description:Hexadecanoyl-phosphate (n-c16:0) belongs to the class of Acyl Phosphates. These are organic compounds containing the functional group -CO-P(O)(O)OH. (inferred from compound structure)
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • Hexadecanoyl-phosphoric acid (N-C16:0)
Chemical Formula: C16H31O5P
Average Molecular Weight: 334.3881
Monoisotopic Molecular Weight: 334.190910614
InChI Key: KUIJPSLAGAQZTC-UHFFFAOYSA-L
InChI:InChI=1S/C16H33O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)21-22(18,19)20/h2-15H2,1H3,(H2,18,19,20)/p-2
CAS number: Not Available
IUPAC Name:(hexadecanoyloxy)phosphonate
Traditional IUPAC Name: hexadecanoyloxyphosphonate
SMILES:CCCCCCCCCCCCCCCC(=O)OP([O-])([O-])=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as organic phosphoric acids. These are organic compounds containing phosphoric acid, with the general structure OP(O)(=O)O.
Kingdom Organic compounds
Super ClassOrganophosphorus compounds
Class Organic phosphoric acids and derivatives
Sub ClassOrganic phosphoric acids
Direct Parent Organic phosphoric acids
Alternative Parents
Substituents
  • Organic phosphate
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic anion
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:-2
Melting point: Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility0.00272 mg/mLALOGPS
logP5.71ALOGPS
logP5.6ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)1.23ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area89.49 Å2ChemAxon
Rotatable Bond Count16ChemAxon
Refractivity86 m3·mol-1ChemAxon
Polarizability38.38 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Membrane
Reactions:
Hydrogen ion + Palmitoyl-ACP (n-C16:0ACP) + Phosphate > acyl carrier protein + Hexadecanoyl-phosphate (n-C16:0)
Water + Hexadecanoyl-phosphate (n-C16:0) >2 Hydrogen ion + Palmitic acid + Phosphate
Glycerol 3-phosphate + Hexadecanoyl-phosphate (n-C16:0) > 1-hexadecanoyl-sn-glycerol 3-phosphate + Hydrogen ion + Phosphate
Pathways: Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-0149000000-996a0cef27cb67d4894bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03k9-3695000000-da43495e454ceb879cb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9710000000-d69cf6d62ee18611a0caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-62b3db443a241268ca47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1049000000-90590c3217a1ba3c2997View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9010000000-938c13040bf2f090eea3View in MoNA
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDNot Available
Pubchem Compound IDNot Available
Kegg IDNot Available
ChemSpider IDNot Available
Wikipedia IDNot Available
BioCyc IDNot Available

Enzymes

Protein Details
• Phosphate acyltransferase
General function:
Involved in catalytic activity
Specific function:
Catalyzes the reversible formation of acyl-phosphate (acyl-PO(4)) from acyl-[acyl-carrier-protein] (acyl-ACP). This enzyme utilizes acyl-ACP as fatty acyl donor, but not acyl-CoA
Gene Name:
plsX
Locus Tag:
PA2969
Molecular weight:
34.6 kDa
Reactions
Acyl-[acyl-carrier-protein] + phosphate = acyl-phosphate + [acyl-carrier-protein].
Protein Details
• Acyl carrier protein
General function:
Involved in fatty acid biosynthetic process
Specific function:
Carrier of the growing fatty acid chain in fatty acid biosynthesis
Gene Name:
acpP
Locus Tag:
PA2966
Molecular weight:
8.7 kDa