MiMeDB: Showing metabocard for 2-aminobenzoylacetate (MMDBc0032870)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 22:03:56 UTC

Update Date

2022-08-31 21:44:44 UTC

Metabolite ID

MMDBc0032870

Metabolite Identification

Common Name

2-aminobenzoylacetate

Description

Intermediate product in the production of the alkylquinolone products, HHQ, PQS, and DHQ.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652311182123032D          

 13 13  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
M  CHG  1  13  -1
M  END
> <DATABASE_ID>
MMDBc0032870

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=CC=CC=C1C(=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)/p-1

> <INCHI_KEY>
POAXUNDIOGWQOC-UHFFFAOYSA-M

> <FORMULA>
C9H8NO3

> <MOLECULAR_WEIGHT>
178.168

> <EXACT_MASS>
178.050966702

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.829019332881074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-aminophenyl)-3-oxopropanoate

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
1.0663068134180123

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.46019030077769

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0718513983250455

> <JCHEM_PKA_STRONGEST_BASIC>
2.2914580386359984

> <JCHEM_POLAR_SURFACE_AREA>
83.22

> <JCHEM_REFRACTIVITY>
58.342400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-aminophenyl)-3-oxopropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-NOV-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-NOV-21         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O-1
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    7                                                       
CONECT    5    8    9                                                       
CONECT    6    3    7    8                                                  
CONECT    7    4    6   10                                                  
CONECT    8    5    6   11                                                  
CONECT    9    5   12   13                                                  
CONECT   10    7                                                            
CONECT   11    8                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

Synonyms

Value	Source
(2-Aminobenzoyl)acetate	ChEBI
(2-Aminobenzoyl)acetic acid	Generator
2-Aminobenzoylacetic acid	Generator

Molecular Formula

C₉H₈NO₃

Average Mass

178.168

Monoisotopic Mass

178.050966702

IUPAC Name

3-(2-aminophenyl)-3-oxopropanoate

Traditional Name

3-(2-aminophenyl)-3-oxopropanoate

CAS Registry Number

Not Available

SMILES

NC1=CC=CC=C1C(=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)/p-1

InChI Key

POAXUNDIOGWQOC-UHFFFAOYSA-M

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
Aniline or substituted anilines
Aryl alkyl ketone
Beta-keto acid
Monocyclic benzene moiety
Benzenoid
Keto acid
1,3-dicarbonyl compound
Vinylogous amide
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Primary amine
Organic anion
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	6.38 g/L	ALOGPS
logP	0.46	ALOGPS
logP	1.07	ChemAxon
logS	-1.5	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	1	ChemAxon
Polar Surface Area	83.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	58.34 m³·mol⁻¹	ChemAxon
Polarizability	16.83 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

Not Available

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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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	2	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

58170150

KEGG Compound ID

Not Available

BioCyc ID

CPD-19114

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118797970

PDB ID

Not Available

ChEBI ID

131446

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 2-aminobenzoylacetate (MMDBc0032870)

MOL for #<Metabolite:0x00007fdb70a0c488>

3D MOL for #<Metabolite:0x00007fdb70a0c488>

3D SDF for #<Metabolite:0x00007fdb70a0c488>

3D-SDF for #<Metabolite:0x00007fdb70a0c488>

PDB for #<Metabolite:0x00007fdb70a0c488>

3D PDB for #<Metabolite:0x00007fdb70a0c488>

SMILES for #<Metabolite:0x00007fdb70a0c488>

INCHI for #<Metabolite:0x00007fdb70a0c488>

Structure for #<Metabolite:0x00007fdb70a0c488>

3D Structure for #<Metabolite:0x00007fdb70a0c488>