Showing Compound 2-oxo-3-phenylpropanoate (FDB030352)

Record Information

Version

1.0

Creation date

2015-05-07 19:05:22 UTC

Update date

2019-11-26 03:21:42 UTC

Primary ID

FDB030352

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-oxo-3-phenylpropanoate

Description

2-oxo-3-phenylpropanoate, also known as 3-phenylpyruvate or 3-(4-hydroxyphenyl)pyruvate, belongs to phenylpyruvic acid derivatives class of compounds. Those are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid. 2-oxo-3-phenylpropanoate is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 2-oxo-3-phenylpropanoate can be found in a number of food items such as saskatoon berry, deerberry, green zucchini, and breadnut tree seed, which makes 2-oxo-3-phenylpropanoate a potential biomarker for the consumption of these food products.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-oxo-3-Phenylpropanoic acid	Generator
3-(4-Hydroxyphenyl)pyruvate	ChEBI
3-(4-Hydroxyphenyl)pyruvic acid	Generator
3-Phenyl-2-oxopropanoate	ChEBI
3-Phenyl-2-oxopropanoic acid	Generator
3-Phenylpyruvate	ChEBI
3-Phenylpyruvic acid	Generator
beta-Phenylpyruvic acid	MeSH
Keto-phenylpyruvic acid	Generator
Phenylpyruvate	MeSH

Showing 1 to 10 of 14 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.26 g/L	ALOGPS
logP	1.14	ALOGPS
logP	1.9	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.33	ChemAxon
pKa (Strongest Basic)	-9.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.2 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.55 m³·mol⁻¹	ChemAxon
Polarizability	15.34 Å³	ChemAxon
Number of Rings	1	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

C9H7O3

IUPAC name

2-oxo-3-phenylpropanoate

InChI Identifier

InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1

InChI Key

BTNMPGBKDVTSJY-UHFFFAOYSA-M

Isomeric SMILES

[O-]C(=O)C(=O)CC1=CC=CC=C1

Average Molecular Weight

163.1501

Monoisotopic Molecular Weight

163.03951909

Classification

Description

Belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpyruvic acid derivatives

Direct Parent

Phenylpyruvic acid derivatives

Alternative Parents

Substituents

Phenylpyruvate
3-phenylpropanoic-acid
Keto acid
Alpha-keto acid
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic anion
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

2-oxo monocarboxylic acid anion (CHEBI:18005 )
a tautomer (PHENYL-PYRUVATE )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-49608d76526b0d3fe536	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bt9-0900000000-89941a1f89e411397904	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053b-9500000000-273fcd057358a5777dbe	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-284a274ac5f9a1f54bff	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1900000000-e14a616f3f83f1fa3fcd	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9600000000-50db7d14b9adb677ce60	2016-09-12	View Spectrum

NMR

Not Available

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

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Food	Content Range	Average	Reference

Processing...

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 2-oxo-3-phenylpropanoate (FDB030352)

Structure for FDB030352 (2-oxo-3-phenylpropanoate)