Showing Compound 4-(2-Aminophenyl)-2,4-dioxobutanoic acid (FDB022348)

Record Information

Version

1.0

Creation date

2011-09-21 00:12:34 UTC

Update date

2015-07-21 06:57:10 UTC

Primary ID

FDB022348

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-(2-Aminophenyl)-2,4-dioxobutanoic acid

Description

4-(2-Aminophenyl)-2,4-dioxobutanoic acid, also known as 2-amino-alpha,gamma-dioxobenzenebutanoic acid, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 4-(2-Aminophenyl)-2,4-dioxobutanoic acid is a strong basic compound (based on its pKa). 4-(2-Aminophenyl)-2,4-dioxobutanoic acid exists in all living species, ranging from bacteria to humans.

CAS Number

Not Available

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
2-Amino-alpha,gamma-dioxobenzenebutanoic acid	HMDB
2-Amino-α,γ-dioxobenzenebutanoic acid	HMDB
4-(2-Aminophenyl)-2,4-dioxo-butanoate	HMDB
4-(2-aminophenyl)-2,4-dioxo-butanoate	hmdb
4-(2-Aminophenyl)-2,4-dioxo-butanoic acid	HMDB
4-(2-aminophenyl)-2,4-dioxo-butanoic acid	hmdb
4-(2-Aminophenyl)-2,4-dioxobutanoate	ChEBI
4-(2-aminophenyl)-2,4-dioxobutanoate	hmdb
4-(2-Aminophenyl)-2,4-dioxobutanoic acid	HMDB
4-(2-aminophenyl)-2,4-dioxobutanoic acid	hmdb

Showing 1 to 10 of 10 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.56 g/L	ALOGPS
logP	0.91	ALOGPS
logP	1	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	1.96	ChemAxon
pKa (Strongest Basic)	3.34	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.85 m³·mol⁻¹	ChemAxon
Polarizability	19.32 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H9NO4

IUPAC name

4-(2-aminophenyl)-2,4-dioxobutanoic acid

InChI Identifier

InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)

InChI Key

CAOVWYZQMPNAFJ-UHFFFAOYSA-N

Isomeric SMILES

NC1=C(C=CC=C1)C(=O)CC(=O)C(O)=O

Average Molecular Weight

207.1828

Monoisotopic Molecular Weight

207.053157781

Classification

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Benzoyl
Gamma-keto acid
Aryl alkyl ketone
Aniline or substituted anilines
1,3-diketone
Monocyclic benzene moiety
Alpha-keto acid
Keto acid
1,3-dicarbonyl compound
Benzenoid
Alpha-hydroxy ketone
Vinylogous amide
Amino acid
Amino acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Primary amine
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

substituted aniline (CHEBI:17442 )
2-oxo monocarboxylic acid (CHEBI:17442 )
aromatic ketone (CHEBI:17442 )
4-oxo monocarboxylic acid (CHEBI:17442 )
dioxo monocarboxylic acid (CHEBI:17442 )
beta-diketone (CHEBI:17442 )

Ontology

Disposition

Source:

Endogenous

Biological location:

Subcellular:

Biofluid and excreta:

Feces

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
Predicted GC-MS	4-(2-Aminophenyl)-2,4-dioxobutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-02ml-9600000000-9ee4bc222cfbefcf7167	Spectrum
Predicted GC-MS	4-(2-Aminophenyl)-2,4-dioxobutanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-6940000000-0a58537f3d042b452b9a	Spectrum
Predicted GC-MS	4-(2-Aminophenyl)-2,4-dioxobutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-(2-Aminophenyl)-2,4-dioxobutanoic acid, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-(2-Aminophenyl)-2,4-dioxobutanoic acid, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-(2-Aminophenyl)-2,4-dioxobutanoic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-(2-Aminophenyl)-2,4-dioxobutanoic acid, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-(2-Aminophenyl)-2,4-dioxobutanoic acid, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-0950000000-f6e0367966abff1dc873	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0900000000-a2c601ca3bb3e2f03be2	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9500000000-7dd33609488e64596836	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1490000000-82e91d56bdce0e09cb73	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fr-4930000000-4e754ee43c0a1b217738	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9400000000-ff4da0a8b66f352cf30d	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-3920000000-ed3ee349719d21882219	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9200000000-5a28b87fef7bde9d37c8	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-5761d11f372a2a30748f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-08mi-2930000000-680696b189e40364b3e1	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-2900000000-e522d34ea0481d109d3e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-ee62e52b5df8d4bab6ff	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

459

ChEMBL ID

Not Available

KEGG Compound ID

C01252

Pubchem Compound ID

472

Pubchem Substance ID

Not Available

ChEBI ID

17442

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB00978

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

37199

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

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Name	Gene Name	UniProt ID
Aspartate aminotransferase, mitochondrial	GOT2	P00505
Kynurenine--oxoglutarate transaminase 1	CCBL1	Q16773
Kynurenine--oxoglutarate transaminase 3	CCBL2	Q6YP21
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial	AADAT	Q8N5Z0