Octadecanoyl-phosphate (n-C18:0) (PAMDB001666)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB001666
Identification
Name: Octadecanoyl-phosphate (n-C18:0)
Description:Octadecanoyl-phosphate (n-c18:0) 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:
  • Octadecanoyl-phosphoric acid (N-C18:0)
Chemical Formula: C18H35O5P
Average Molecular Weight: 362.4413
Monoisotopic Molecular Weight: 362.222210742
InChI Key: MAMGRWPRCADEJL-UHFFFAOYSA-L
InChI:InChI=1S/C18H37O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)23-24(20,21)22/h2-17H2,1H3,(H2,20,21,22)/p-2
CAS number: Not Available
IUPAC Name:(octadecanoyloxy)phosphonate
Traditional IUPAC Name: octadecanoyloxyphosphonate
SMILES:CCCCCCCCCCCCCCCCCC(=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 Solubility0.00132 mg/mLALOGPS
logP6.38ALOGPS
logP6.49ChemAxon
logS-5.5ALOGPS
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 Count18ChemAxon
Refractivity95.2 m3·mol-1ChemAxon
Polarizability42.65 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Membrane
Reactions:
Hydrogen ion + Octadecanoyl-ACP (n-C18:0ACP) + Phosphate > acyl carrier protein + Octadecanoyl-phosphate (n-C18:0)
Water + Octadecanoyl-phosphate (n-C18:0) >2 Hydrogen ion + Octadecanoate (N-C18:0) + Phosphate
Glycerol 3-phosphate + Octadecanoyl-phosphate (n-C18:0) > 1-Octadecanoyl-sn-glycerol 3-phosphate + Hydrogen ion + Phosphate
Pathways: Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0iki-0049000000-c40fc6f1be0bc0ef84e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2494000000-b42043211254f8a5ba4bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-8920000000-fe9244aaff69e28263c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-55509ecaa46c68c5f8c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1059000000-ebe324ff13b14cd3373dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9010000000-92d2de4298e16e5a61eeView 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 ID57483911
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