Showing Compound Phenylglyoxylic acid (FDB022696)

Record Information

Version

1.0

Creation date

2011-09-21 00:18:06 UTC

Update date

2015-10-09 22:32:40 UTC

Primary ID

FDB022696

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Phenylglyoxylic acid

Description

Phenylglyoxylic acid, also known as benzoylformate or a-ketophenylacetate, belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). Phenylglyoxylic acid exists in all living organisms, ranging from bacteria to humans. Phenylglyoxylic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make phenylglyoxylic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Phenylglyoxylic acid.

CAS Number

611-73-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
2-oxo-2-Phenylacetate	ChEBI
2-oxo-2-Phenylacetic acid	ChEBI
2-Oxo-2-phenylacetic acid	hmdb
2-Phenylethanoate	Generator
2-Phenylethanoic acid	ChEBI
a-Ketophenylacetate	Generator
a-Ketophenylacetic acid	Generator
a-oxo-Benzeneacetate	Generator
a-oxo-Benzeneacetic acid	Generator
a-Oxobenzeneacetic acid	HMDB

Showing 1 to 10 of 41 entries

Predicted Properties

Property	Value	Source
Water Solubility	2.42 g/L	ALOGPS
logP	1.16	ALOGPS
logP	1.49	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.69	ChemAxon
pKa (Strongest Basic)	-9.5	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	2	ChemAxon
Refractivity	38.26 m³·mol⁻¹	ChemAxon
Polarizability	14.07 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

C8H6O3

IUPAC name

2-oxo-2-phenylacetic acid

InChI Identifier

InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)

InChI Key

FAQJJMHZNSSFSM-UHFFFAOYSA-N

Isomeric SMILES

OC(=O)C(=O)C1=CC=CC=C1

Average Molecular Weight

150.1314

Monoisotopic Molecular Weight

150.031694058

Classification

Description

Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoyl derivatives

Direct Parent

Benzoyl derivatives

Alternative Parents

Substituents

Aryl ketone
Benzoyl
Keto acid
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
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

2-oxo monocarboxylic acid (CHEBI:18280 )

Ontology

Disposition

Biological location:

Biofluid and excreta:

Urine

Source:

Endogenous

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

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

Type	Description	Splash Key	View
GC-MS	Phenylglyoxylic acid, non-derivatized, GC-MS Spectrum	splash10-00di-1590000000-8979a0bb117ef1b0a5ef	Spectrum
GC-MS	Phenylglyoxylic acid, non-derivatized, GC-MS Spectrum	splash10-0f79-6910000000-9b94bfa8c5a5d0d50391	Spectrum
GC-MS	Phenylglyoxylic acid, non-derivatized, GC-MS Spectrum	splash10-0f79-7920000000-92b45b4e19d67c7831b6	Spectrum
GC-MS	Phenylglyoxylic acid, non-derivatized, GC-MS Spectrum	splash10-00di-1590000000-8979a0bb117ef1b0a5ef	Spectrum
GC-MS	Phenylglyoxylic acid, non-derivatized, GC-MS Spectrum	splash10-0f79-6910000000-9b94bfa8c5a5d0d50391	Spectrum
GC-MS	Phenylglyoxylic acid, non-derivatized, GC-MS Spectrum	splash10-0f79-7920000000-92b45b4e19d67c7831b6	Spectrum
Predicted GC-MS	Phenylglyoxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0pb9-9800000000-0aa7221d97a613853d27	Spectrum
Predicted GC-MS	Phenylglyoxylic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-3900000000-0da1d073cf227a6edb2d	Spectrum
Predicted GC-MS	Phenylglyoxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Phenylglyoxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0zfr-1900000000-15499c77fbdf6aba2c6f	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-004i-9300000000-c84b000626073ef1eb7e	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-004i-9100000000-0d840af6ff6db1d61038	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-0002-0900000000-22fd9c3f15b7011e1779	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-004i-9000000000-eb5833f7b7cb1312e0fb	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-004i-9000000000-518533199e7a59cb1b17	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-004i-9000000000-a7f64053378dba21530c	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-004i-9000000000-77eed9b73d7a3aa5b334	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0002-0900000000-22fd9c3f15b7011e1779	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-9000000000-6404f2ea0445ac6823c2	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-9000000000-518533199e7a59cb1b17	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-9000000000-a7f64053378dba21530c	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-9000000000-77eed9b73d7a3aa5b334	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-3db36f8deb8fabd14f75	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-35591367b5f0a689afd5	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0a4i-4900000000-fedd7e10a9e14777c7e7	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0f6t-9700000000-60c3be452de894cec970	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0zfr-0900000000-bfd6a85aa1dd9b7b1825	2017-07-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-26ddf52958908dab7e61	2017-07-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-4900000000-1c5be9fdb7b12285bd78	2017-07-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052b-0900000000-a1aa81158b89b94eafa2	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4j-0900000000-4ade370b08e99fee6f56	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-2900000000-37feae0472ecc66b90f3	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-8f57e2aef7c9a26f6dd5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-6900000000-0b8f95dc0fc5974fccff	2021-09-22	View Spectrum