Record Information
Version1.0
Creation date2011-09-21 00:22:29 UTC
Update date2015-07-21 06:57:27 UTC
Primary IDFDB022965
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namebeta-Sulfinyl pyruvate
Description3-Sulfinylpyruvic acid, also known as beta-sulfinyl pyruvate or 3-sulphinopyruvate, belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. 3-Sulfinylpyruvic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Sulfinylpyruvic acid exists in all living organisms, ranging from bacteria to humans.
CAS Number88947-38-0
Structure
Thumb
Synonyms
SynonymSource
3-SulfinopyruvateChEBI
3-SulfinylpyruvateChEBI
3-Sulfinopyruvic acidGenerator
3-SulphinopyruvateGenerator
3-Sulphinopyruvic acidGenerator
3-SulphinylpyruvateGenerator
3-Sulphinylpyruvic acidGenerator
beta-Sulfinyl pyruvateHMDB
beta-Sulfinyl pyruvic acidHMDB
2-oxo-3-Sulfinopropanoic acidHMDB
beta-Sulfinyl-pyruvateHMDB
beta-Sulfinyl-pyruvic acidHMDB
Β-sulfinyl pyruvateHMDB
Β-sulfinyl pyruvic acidHMDB
Β-sulfinyl-pyruvateHMDB
Β-sulfinyl-pyruvic acidHMDB
3-Sulfinylpyruvic acidGenerator
b-Sulfinyl pyruvatehmdb
b-Sulfinyl pyruvic acidhmdb
beta-sulfinyl- pyruvatehmdb
Predicted Properties
PropertyValueSource
Water Solubility9.89 g/LALOGPS
logP-0.2ALOGPS
logP-0.34ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.71ChemAxon
pKa (Strongest Basic)-9.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area91.67 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity26.89 m³·mol⁻¹ChemAxon
Polarizability11.63 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC3H4O5S
IUPAC name2-oxo-3-sulfinopropanoic acid
InChI IdentifierInChI=1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)
InChI KeyJXYLQEMXCAAMOL-UHFFFAOYSA-N
Isomeric SMILESOC(=O)C(=O)CS(O)=O
Average Molecular Weight152.126
Monoisotopic Molecular Weight151.977943928
Classification
Description Belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassAlpha-keto acids and derivatives
Direct ParentAlpha-keto acids and derivatives
Alternative Parents
Substituents
  • Alpha-keto acid
  • Alpha-hydroxy ketone
  • Sulfinic acid
  • Ketone
  • Alkanesulfinic acid
  • Alkanesulfinic acid or derivatives
  • Sulfinic acid derivative
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSbeta-Sulfinyl pyruvate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0bvl-9300000000-b9d5aeadd8b7738b7353Spectrum
Predicted GC-MSbeta-Sulfinyl pyruvate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ab9-9600000000-56bba3bcd18999fead91Spectrum
Predicted GC-MSbeta-Sulfinyl pyruvate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-0900000000-871c9b0796f2447470ed2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00li-9600000000-da362e24b25de10e7c3e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-47872b5d21e6463c1ffc2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1900000000-d91ad6a6d2809d9a67142017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fb9-9400000000-f213ed656a1bcd5e15542017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0w93-9400000000-7973a19a971bd544bf7e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ulc-9600000000-23622faf57828eab4fed2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-9000000000-4fae7c347514ef087b682021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ox-9000000000-5f2edaa9051f5ab324ba2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-9216d677abe9869648262021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9000000000-64a44662186d1bb88d152021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-16b11026ba456f1a6f3c2021-09-24View Spectrum
NMRNot Available
ChemSpider ID108
ChEMBL IDNot Available
KEGG Compound IDC05527
Pubchem Compound ID110
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02332
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Aspartate aminotransferase, cytoplasmicGOT1P17174
Aspartate aminotransferase, mitochondrialGOT2P00505
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference