2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate (CHEM041906)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:44:40 UTC
Update Date2016-11-09 01:22:34 UTC
Accession NumberCHEM041906
Identification
Common Name2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphateKegg
2-Hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphateKegg
2-Hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphoric acidGenerator
2-Hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphoric acidGenerator
2-Hydroxy-5-(methylsulphanyl)-3-oxopent-1-enyl phosphateGenerator
2-Hydroxy-5-(methylsulphanyl)-3-oxopent-1-enyl phosphoric acidGenerator
{[(1Z)-2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-1-yl]oxy}phosphonateGenerator
{[(1Z)-2-hydroxy-5-(methylsulphanyl)-3-oxopent-1-en-1-yl]oxy}phosphonateGenerator
{[(1Z)-2-hydroxy-5-(methylsulphanyl)-3-oxopent-1-en-1-yl]oxy}phosphonic acidGenerator
2-Hydroxy-3-keto-5-methylthiopentenyl-1-phosphoric acidGenerator
Chemical FormulaC6H11O6PS
Average Molecular Mass242.180 g/mol
Monoisotopic Mass242.001 g/mol
CAS Registry NumberNot Available
IUPAC Name{[(1Z)-2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-1-yl]oxy}phosphonic acid
Traditional Name[(1Z)-2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-1-yl]oxyphosphonic acid
SMILESCSCCC(=O)C(\O)=C\OP(O)(O)=O
InChI IdentifierInChI=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)/b6-4-
InChI KeyYIEMFVNCENFBSD-XQRVVYSFSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentPhosphate esters
Alternative Parents
Substituents
  • Phosphoric acid ester
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Alpha,beta-unsaturated ketone
  • Acryloyl-group
  • Enone
  • Alpha-hydroxy ketone
  • Ketone
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility6.16 g/LALOGPS
logP-0.23ALOGPS
logP0.16ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.36ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity52.74 m³·mol⁻¹ChemAxon
Polarizability20.49 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0005-5980000000-712935c27d540deee533Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-8920000000-6372f91b35fdc598e2a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9100000000-13f9de6c91e002e1b916Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-9000000000-e2f69365a92f3eea6871Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-2a325fa0f4197845d4f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004j-9000000000-cf43a766c57e41c041c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1390000000-48db5a5fd84d7ac96f5eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-8900000000-f3778cc86771e6f021c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ot-9100000000-7e5e81e1ab144d63ab6dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004l-9080000000-547790e5a3500c4e7505Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-bc05f33d90e2bf18235cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1fSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0304070
FooDB IDFDB030334
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4575310
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDC15651
YMDB IDNot Available
ECMDB IDM2MDB004438
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available