Dodecanoly-phosphate (n-C12:0) (PAMDB001618)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB001618
Identification
Name: Dodecanoly-phosphate (n-C12:0)
Description:Dodecanoyl-phosphate (n-c12:0) 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:
  • Dodecanoly-phosphoric acid (N-C12:0)
Chemical Formula: C12H23O5P
Average Molecular Weight: 278.2818
Monoisotopic Molecular Weight: 278.128310358
InChI Key: LSNGYVCUKHMBSY-UHFFFAOYSA-L
InChI:InChI=1S/C12H25O5P/c1-2-3-4-5-6-7-8-9-10-11-12(13)17-18(14,15)16/h2-11H2,1H3,(H2,14,15,16)/p-2
CAS number: Not Available
IUPAC Name:(dodecanoyloxy)phosphonate
Traditional IUPAC Name: dodecanoyloxyphosphonate
SMILES:CCCCCCCCCCCC(=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 Solubility0.518 mg/mLALOGPS
logP4.02ALOGPS
logP3.82ChemAxon
logS-2.8ALOGPS
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 Count12ChemAxon
Refractivity67.6 m3·mol-1ChemAxon
Polarizability29.84 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Membrane
Reactions:
Dodecanoyl-ACP (n-C12:0ACP) + Hydrogen ion + Phosphate > acyl carrier protein + Dodecanoly-phosphate (n-C12:0)
Dodecanoly-phosphate (n-C12:0) + Water > Dodecanoate (N-C12:0) +2 Hydrogen ion + Phosphate
Dodecanoly-phosphate (n-C12:0) + Glycerol 3-phosphate > 1-Dodecanoyl-sn-glycerol 3-phosphate + Hydrogen ion + Phosphate
Pathways: Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00or-0490000000-adcea654e7dfaf3a2b27View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-3930000000-f2d6eb7b0bdf056eb48fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9300000000-6f71c7377bb2868aa3c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-54f5bdba5dcfec6a0bc1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1590000000-f00191316f53ed6c8953View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9100000000-a17f2e0fd4bc7d3522eeView 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 ID15594376
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