1,2-dihydroxy-5-(methylthio)pent-1-en-3-one (PAMDB120275)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120275
Identification
Name: 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one
Description:Conjugate base of 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one arising from deprotonation of the 2-hydroxy group.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 1,2-dihydroxy-3-keto-5-methylthiopentene anion
  • 1,2-dihydroxy-3-keto-5-methylthiopentane
  • 1,2-dihydroxy-3-keto-5-methylthiopenteneacireductone
Chemical Formula: C6H9O3S
Average Molecular Weight: 161.195
Monoisotopic Molecular Weight: 162.03506
InChI Key: CILXJJLQPTUUSS-XQRVVYSFSA-M
InChI:InChI=1S/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/p-1/b6-4-
CAS number: 746507-19-7
IUPAC Name:1-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-2-olate
Traditional IUPAC Name: (1Z)-1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one
SMILES:CSCCC(C([O-])=CO)=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Organic oxygen compounds
Sub ClassOrganooxygen compounds
Direct Parent Alpha-branched alpha,beta-unsaturated ketones
Alternative Parents
Substituents
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Vinylogous acid
  • Enone
  • Alpha-hydroxy ketone
  • Acryloyl-group
  • Ketone
  • Enediol
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
Physical Properties
State: Solid
Charge:-1
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 Solubility8.75 mg/mLALOGPS
logP0.07ALOGPS
logP0.81ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)8.1ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity41.87 m3·mol-1ChemAxon
Polarizability16.29 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
1,2-dihydroxy-5-(methylthio)pent-1-en-3-one + Oxygen → Hydrogen ion + 2-oxo-4-methylthiobutanoate + formate
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
    HMDBHMDB12134
    CHEBI58795
    PUBCHEM44229177
    LIGAND-CPDC15606