2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate (PAMDB120107)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120107
Identification
Name: 2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 2-Hydroxy-3-keto-5-methylthiopentenyl-1-phosphate
  • 2-Hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate
Chemical Formula: C6H8O6PS
Average Molecular Weight: 239.159
Monoisotopic Molecular Weight: 242.00139
InChI Key: YIEMFVNCENFBSD-XQRVVYSFSA-K
InChI:InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/p-3/b6-4-
CAS number: Not Available
IUPAC Name:2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-1-yl dihydrogen phosphate
Traditional IUPAC Name: Not Available
SMILES:CSCCC(C([O-])=COP([O-])(=O)[O-])=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as phosphate esters. These are organic compounds containing phosphoric acid ester functional group, with the general structure R1P(=O)(R2)OR3. R1,R2 = O,N, or halogen atom; R3 = organyl group.
Kingdom Organic compounds
Super ClassOrganic acids and derivatives
Class Organic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct Parent Phosphate esters
Alternative Parents
Substituents
  • Phosphoric acid ester
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Acryloyl-group
  • Enone
  • Alpha,beta-unsaturated ketone
  • Ketone
  • Sulfenyl compound
  • Thioether
  • Dialkylthioether
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Organic anion
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
  • a small molecule (2-HYDROXY-3-KETO-5-METHYLTHIO-1-PHOSPHOP)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight239.158 g/molPubChem
XLogP3-AA-0.5 PubChem
Hydrogen Bond Donor Count0 PubChem
Hydrogen Bond Acceptor Count7 PubChem
Rotatable Bond Count5 PubChem
Exact Mass238.978 g/molPubChem
Monoisotopic Mass238.978 g/molPubChem
Topological Polar Surface Area138 A^2PubChem
Heavy Atom Count14 PubChem
Formal Charge-3 PubChem
Complexity258 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count1 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate + Water → 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one + phosphate
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: Not Available
    References
    References:
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CHEBI50605
    PUBCHEM44229144
    LIGAND-CPDC15651