MiMeDB: Showing metabocard for 2-aminobenzoylacetic acid (MMDBc0032851)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 22:02:31 UTC

Update Date

2022-08-31 21:44:29 UTC

Metabolite ID

MMDBc0032851

Metabolite Identification

Common Name

2-aminobenzoylacetic acid

Description

A 3-oxo monocarboxylic acid that is benzoylacetic acid substituted at position 2 on the benzene ring by an amino group.

Structure

MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 09-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-20         0                                  
HETATM    1  C   UNK     0       1.309   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.695   0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.004   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.695   2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.309   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.309  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.618   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.618  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.004   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.004  -1.540   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.028  -2.305   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    6    7    1                                                  
CONECT    6    5    8    9                                                  
CONECT    7    5                                                            
CONECT    8    6   10   13                                                  
CONECT    9    6   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   12                                                       
CONECT   12   10   11                                                       
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

Synonyms

Value	Source
2-Aminobenzoylacetate	Generator

Molecular Formula

C₉H₉NO₃

Average Mass

179.175

Monoisotopic Mass

179.058243154

IUPAC Name

3-(2-aminophenyl)-3-oxopropanoic acid

Traditional Name

3-(2-aminophenyl)-3-oxopropanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C9H9NO3/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4H,5,10H2,(H,12,13)

InChI Key

POAXUNDIOGWQOC-UHFFFAOYSA-N

Chemical Taxonomy

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.47 g/L	ALOGPS
logP	0.6	ALOGPS
logP	1.07	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	2.29	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.39 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	47.51 m³·mol⁻¹	ChemAxon
Polarizability	17.51 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human sputum; Human subgingival plaque; Human feces	Unknown

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14828799

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20198297

PDB ID

Not Available

ChEBI ID

131950

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Huang W, Brewer LK, Jones JW, Nguyen AT, Marcu A, Wishart DS, Oglesby-Sherrouse AG, Kane MA, Wilks A: PAMDB: a comprehensive Pseudomonas aeruginosa metabolome database. Nucleic Acids Res. 2018 Jan 4;46(D1):D575-D580. doi: 10.1093/nar/gkx1061. [PubMed:29106626 ]

Showing metabocard for 2-aminobenzoylacetic acid (MMDBc0032851)

MOL for #<Metabolite:0x00007fdb4cdd00e8>

3D MOL for #<Metabolite:0x00007fdb4cdd00e8>

3D SDF for #<Metabolite:0x00007fdb4cdd00e8>

3D-SDF for #<Metabolite:0x00007fdb4cdd00e8>

PDB for #<Metabolite:0x00007fdb4cdd00e8>

3D PDB for #<Metabolite:0x00007fdb4cdd00e8>

SMILES for #<Metabolite:0x00007fdb4cdd00e8>

INCHI for #<Metabolite:0x00007fdb4cdd00e8>

Structure for #<Metabolite:0x00007fdb4cdd00e8>

3D Structure for #<Metabolite:0x00007fdb4cdd00e8>