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Showing Compound pyruvate (FDB031141)

Record Information
Version1.0
Creation date2015-05-07 21:08:21 UTC
Update date2020-09-17 15:38:30 UTC
Primary IDFDB031141
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namepyruvate
DescriptionPyruvic acid, also known as pyroracemic acid or 2-oxopropanoate, 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. Pyruvic acid is a drug which is used for nutritional supplementation, also for treating dietary shortage or imbalance. Pyruvic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Pyruvic acid exists in all living species, ranging from bacteria to humans. Outside of the human body, Pyruvic acid has been detected, but not quantified in, several different foods, such as ohelo berries, cottonseeds, chinese cinnamons, common sages, and vanilla. This could make pyruvic acid a potential biomarker for the consumption of these foods. A 2-oxo monocarboxylic acid that is the 2-keto derivative of propionic acid. Pyruvic acid is a potentially toxic compound.
CAS Number127-17-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Ketopropionic acidChEBI
2-Oxopropanoic acidChEBI
2-OxopropansaeureChEBI
2-OxopropionsaeureChEBI
Acetylformic acidChEBI
Acide pyruviqueChEBI
alpha-Ketopropionic acidChEBI
alpha-OxopropionsaeureChEBI
BrenztraubensaeureChEBI
BTSChEBI
CH3COCOOHChEBI
Pyroracemic acidChEBI
2-OxopropanoateKegg
2-KetopropionateGenerator
AcetylformateGenerator
a-KetopropionateGenerator
a-Ketopropionic acidGenerator
alpha-KetopropionateGenerator
Α-ketopropionateGenerator
Α-ketopropionic acidGenerator
a-OxopropionsaeureGenerator
Α-oxopropionsaeureGenerator
PyroracemateGenerator
PyruvateGenerator
2-OxopropionateHMDB
2-Oxopropionic acidHMDB
Acid, pyruvicMeSH, HMDB
Pyruvic acidHMDB
alpha-Ketopropanoic acidHMDB
α-Ketopropanoic acidHMDB
Predicted Properties
PropertyValueSource
Water Solubility134 g/LALOGPS
logP-0.38ALOGPS
logP0.066ChemAxon
logS0.18ALOGPS
pKa (Strongest Acidic)2.93ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.99 m³·mol⁻¹ChemAxon
Polarizability7.31 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC3H4O3
IUPAC name2-oxopropanoic acid
InChI IdentifierInChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
InChI KeyLCTONWCANYUPML-UHFFFAOYSA-N
Isomeric SMILESCC(=O)C(O)=O
Average Molecular Weight88.0621
Monoisotopic Molecular Weight88.016043994
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
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
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
EI-MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-f315d0752893e7d0c6572014-09-20View Spectrum
GC-MSpyruvate, non-derivatized, GC-MS Spectrumsplash10-00dr-4900000000-f26ef76666e40ab9fe61Spectrum
GC-MSpyruvate, 1 MEOX; 1 TMS, GC-MS Spectrumsplash10-00di-5900000000-b8e81f82572d4796e944Spectrum
GC-MSpyruvate, 2 TMS, GC-MS Spectrumsplash10-014i-5970000000-154bf9ad168a12593fccSpectrum
GC-MSpyruvate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-a2cf85a5e1d2379d26dfSpectrum
GC-MSpyruvate, non-derivatized, GC-MS Spectrumsplash10-00dr-4900000000-f26ef76666e40ab9fe61Spectrum
GC-MSpyruvate, non-derivatized, GC-MS Spectrumsplash10-00di-5900000000-b8e81f82572d4796e944Spectrum
GC-MSpyruvate, non-derivatized, GC-MS Spectrumsplash10-014i-5970000000-154bf9ad168a12593fccSpectrum
GC-MSpyruvate, non-derivatized, GC-MS Spectrumsplash10-00dr-5900000000-5b1f470d4ff91420618cSpectrum
Predicted GC-MSpyruvate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-5417b44aa241a7ba27e8Spectrum
Predicted GC-MSpyruvate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dm-9400000000-6db65a709bdc47e3adf7Spectrum
Predicted GC-MSpyruvate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSpyruvate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSpyruvate, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSpyruvate, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSpyruvate, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-0006-9000000000-a2cf85a5e1d2379d26df2012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negativesplash10-000i-9000000000-dd49835da8355fb6e6252012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negativesplash10-000i-9000000000-f09d8e3d7a774b255d892012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negativesplash10-0006-9000000000-7d91f6f626cab1a366fd2012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negativesplash10-0006-9000000000-8ae98cdb3e142034e52a2012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negativesplash10-0006-9000000000-e04e6c68013983e1b6dc2012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-000i-9000000000-dd49835da8355fb6e6252017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-000i-9000000000-f09d8e3d7a774b255d892017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0006-9000000000-7d91f6f626cab1a366fd2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0006-9000000000-8ae98cdb3e142034e52a2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0006-9000000000-e04e6c68013983e1b6dc2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-000f-9000000000-f24c93ecfd39288271542021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0udj-9000000000-fc3b9ad0c57f44261fba2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-f3444f8b94ee5a0a9f742021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 33V, Negativesplash10-0avr-9000000000-dc40a6a1b9b166d6e68a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 33V, Negativesplash10-016r-9000000000-efac7b176bb77118ecb82021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-d0defa72b09503c6d6d12016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000f-9000000000-c25fa150e9c490319a2a2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-ccb42b4c05ddd001990f2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-faf36ff70d62053702702016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-60c1a02aabf80f51050f2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000f-9000000000-ca5f4a2f06787d8b62a02016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-0eb1fb2cdd24bdc786012021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-87bbaed151efac0845912021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-87bbaed151efac0845912021-09-22View Spectrum
NMR
TypeDescriptionView
1D NMR13C NMR Spectrum (1D, 125 MHz, H2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, D2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, D2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, D2O, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, D2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
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
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference