5-(methylthio)-2,3-dioxopentyl phosphate (PAMDB120542)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120542
Identification
Name: 5-(methylthio)-2,3-dioxopentyl phosphate
Description:Dianion of 5-(methylsulfanyl)-2,3-dioxopentyl phosphate.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 5-(methylsulfanyl)-1-(phosphonatooxy)pentane-2,3-dione
  • 5-(methylthio)-2,3-dioxopentyl phosphate
Chemical Formula: C6H9O6PS
Average Molecular Weight: 240.167
Monoisotopic Molecular Weight: 242.00139
InChI Key: HKEAOVFNWRDVAJ-UHFFFAOYSA-L
InChI:InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h2-4H2,1H3,(H2,9,10,11)/p-2
CAS number: Not Available
IUPAC Name:5-(methylsulfanyl)-2,3-dioxopentyl phosphate
Traditional IUPAC Name: 1-pdmsp
SMILES:CSCCC(=O)C(=O)COP([O-])(=O)[O-]
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
Kingdom Organic compounds
Super ClassOrganophosphorus compounds
Class Organic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct Parent Monoalkyl phosphates
Alternative Parents
Substituents
  • Monoalkyl phosphate
  • Organic phosphate
  • Monosaccharide
  • Beta-ketoaldehyde
  • Alpha-diketone
  • Ketone
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
Physical Properties
State: Solid
Charge:-2
Melting point: Not Available
Experimental Properties:
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility7.99 mg/mLALOGPS
logP-0.08ALOGPS
logP0.51ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)1.11ChemAxon
pKa (Strongest Basic)-9.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.9 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity51.2 m3·mol-1ChemAxon
Polarizability21.01 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
5-methylthioribulose 1-phosphate → 5-(methylthio)-2,3-dioxopentyl phosphate + Water
5-(methylthio)-2,3-dioxopentyl phosphate → Hydrogen ion + 2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate
Pathways:
  • S-methyl-5-thio-α-D-ribose 1-phosphate degradation IPWY-6755
    Spectra
    Spectra:
    Spectrum TypeDescriptionSplash Key
    Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    METABOLIGHTSMTBLC58828
    HMDBHMDB59620
    BIGG1450933
    CHEBI58828
    PUBCHEM25244990
    LIGAND-CPDC15650