Showing metabocard for 2-aminobenzoylacetic acid (MMDBc0032851)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 22:02:31 UTC
Update Date2022-08-31 21:44:29 UTC
Metabolite IDMMDBc0032851
Metabolite Identification
Common Name2-aminobenzoylacetic acid
DescriptionA 3-oxo monocarboxylic acid that is benzoylacetic acid substituted at position 2 on the benzene ring by an amino group.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f1240d4f630>


  Mrv1652307092021252D          

 13 13  0  0  0  0            999 V2000
    0.7012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148   -1.2346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
  5  1  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f1240d4f630>

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3D SDF for #<Metabolite:0x00007f1240d4f630>

  Mrv1652307092021252D          

 13 13  0  0  0  0            999 V2000
    0.7012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148   -1.2346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
  5  1  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032851

> <DATABASE_NAME>
MIME

> <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

> <FORMULA>
C9H9NO3

> <MOLECULAR_WEIGHT>
179.175

> <EXACT_MASS>
179.058243154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.51007147375703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-aminophenyl)-3-oxopropanoic acid

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
1.0663068134180123

> <ALOGPS_LOGS>
-2.09

> <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>
80.39

> <JCHEM_REFRACTIVITY>
47.505300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-aminophenyl)-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f1240d4f630>
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PDB for #<Metabolite:0x00007f1240d4f630>
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

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3D PDB for #<Metabolite:0x00007f1240d4f630>
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SMILES for #<Metabolite:0x00007f1240d4f630>
NC1=C(C=CC=C1)C(=O)CC(O)=O
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INCHI for #<Metabolite:0x00007f1240d4f630>
InChI=1S/C9H9NO3/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4H,5,10H2,(H,12,13)
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Synonyms
ValueSource
2-AminobenzoylacetateGenerator
Molecular FormulaC9H9NO3
Average Mass179.175
Monoisotopic Mass179.058243154
IUPAC Name3-(2-aminophenyl)-3-oxopropanoic acid
Traditional Name3-(2-aminophenyl)-3-oxopropanoic acid
CAS Registry NumberNot 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 KeyPOAXUNDIOGWQOC-UHFFFAOYSA-N