Showing Compound pyruvate (FDB031141)

Record Information

Version

1.0

Creation date

2015-05-07 21:08:21 UTC

Update date

2020-09-17 15:38:30 UTC

Primary ID

FDB031141

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

pyruvate

Description

Pyruvic 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 Number

127-17-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Ketopropionic acid	ChEBI
2-Oxopropanoic acid	ChEBI
2-Oxopropansaeure	ChEBI
2-Oxopropionsaeure	ChEBI
Acetylformic acid	ChEBI
Acide pyruvique	ChEBI
alpha-Ketopropionic acid	ChEBI
alpha-Oxopropionsaeure	ChEBI
Brenztraubensaeure	ChEBI
BTS	ChEBI
CH3COCOOH	ChEBI
Pyroracemic acid	ChEBI
2-Oxopropanoate	Kegg
2-Ketopropionate	Generator
Acetylformate	Generator
a-Ketopropionate	Generator
a-Ketopropionic acid	Generator
alpha-Ketopropionate	Generator
Α-ketopropionate	Generator
Α-ketopropionic acid	Generator
a-Oxopropionsaeure	Generator
Α-oxopropionsaeure	Generator
Pyroracemate	Generator
Pyruvate	Generator
2-Oxopropionate	HMDB
2-Oxopropionic acid	HMDB
Acid, pyruvic	MeSH, HMDB
Pyruvic acid	HMDB
alpha-Ketopropanoic acid	HMDB
α-Ketopropanoic acid	HMDB

Predicted Properties

Property	Value	Source
Water Solubility	134 g/L	ALOGPS
logP	-0.38	ALOGPS
logP	0.066	ChemAxon
logS	0.18	ALOGPS
pKa (Strongest Acidic)	2.93	ChemAxon
pKa (Strongest Basic)	-9.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	17.99 m³·mol⁻¹	ChemAxon
Polarizability	7.31 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C3H4O3

IUPAC name

2-oxopropanoic acid

InChI Identifier

InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)

InChI Key

LCTONWCANYUPML-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)C(O)=O

Average Molecular Weight

88.0621

Monoisotopic Molecular Weight

88.016043994

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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Alpha-keto acids and derivatives

Direct Parent

Alpha-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 Framework

Aliphatic acyclic compounds

External Descriptors

2-oxo monocarboxylic acid (CHEBI:32816 )
Oxo fatty acids (LMFA01060077 )

Ontology

Physiological effect

Health effect:

Health condition:

Metabolism and nutrition disorders:

3-methylglutaconic aciduria type ii, x-linked

Infections and infestations:

Meningitis

Corynebacterium glutamicum

Escherichia:

Escherichia coli

Plant:

Biological location:

Role

Industrial application:

Food and nutrition

Pharmaceutical industry:

Pharmaceutical

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-f315d0752893e7d0c657	Spectrum
GC-MS	pyruvate, non-derivatized, GC-MS Spectrum	splash10-00dr-4900000000-f26ef76666e40ab9fe61	Spectrum
GC-MS	pyruvate, 1 MEOX; 1 TMS, GC-MS Spectrum	splash10-00di-5900000000-b8e81f82572d4796e944	Spectrum
GC-MS	pyruvate, 2 TMS, GC-MS Spectrum	splash10-014i-5970000000-154bf9ad168a12593fcc	Spectrum
GC-MS	pyruvate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-a2cf85a5e1d2379d26df	Spectrum
GC-MS	pyruvate, non-derivatized, GC-MS Spectrum	splash10-00dr-4900000000-f26ef76666e40ab9fe61	Spectrum
GC-MS	pyruvate, non-derivatized, GC-MS Spectrum	splash10-00di-5900000000-b8e81f82572d4796e944	Spectrum
GC-MS	pyruvate, non-derivatized, GC-MS Spectrum	splash10-014i-5970000000-154bf9ad168a12593fcc	Spectrum
GC-MS	pyruvate, non-derivatized, GC-MS Spectrum	splash10-00dr-5900000000-5b1f470d4ff91420618c	Spectrum
Predicted GC-MS	pyruvate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000000000-5417b44aa241a7ba27e8	Spectrum
Predicted GC-MS	pyruvate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dm-9400000000-6db65a709bdc47e3adf7	Spectrum
Predicted GC-MS	pyruvate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	pyruvate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	pyruvate, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	pyruvate, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	pyruvate, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-0006-9000000000-a2cf85a5e1d2379d26df	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-000i-9000000000-dd49835da8355fb6e625	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-000i-9000000000-f09d8e3d7a774b255d89	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-0006-9000000000-7d91f6f626cab1a366fd	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-0006-9000000000-8ae98cdb3e142034e52a	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-0006-9000000000-e04e6c68013983e1b6dc	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-000i-9000000000-dd49835da8355fb6e625	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-000i-9000000000-f09d8e3d7a774b255d89	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0006-9000000000-7d91f6f626cab1a366fd	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0006-9000000000-8ae98cdb3e142034e52a	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0006-9000000000-e04e6c68013983e1b6dc	Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-000f-9000000000-f24c93ecfd3928827154	Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0udj-9000000000-fc3b9ad0c57f44261fba	Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9000000000-f3444f8b94ee5a0a9f74	Spectrum
MS/MS	LC-MS/MS Spectrum - 33V, Negative	splash10-0avr-9000000000-dc40a6a1b9b166d6e68a	Spectrum
MS/MS	LC-MS/MS Spectrum - 33V, Negative	splash10-016r-9000000000-efac7b176bb77118ecb8	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-d0defa72b09503c6d6d1	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000f-9000000000-c25fa150e9c490319a2a	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-ccb42b4c05ddd001990f	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-faf36ff70d6205370270	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-60c1a02aabf80f51050f	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000f-9000000000-ca5f4a2f06787d8b62a0	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-0eb1fb2cdd24bdc78601	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-87bbaed151efac084591	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-87bbaed151efac084591	Spectrum

NMR

Type	Description	View
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Spectrum

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound pyruvate (FDB031141)

Structure for FDB031141 (pyruvate)