Showing metabocard for 4-(2-Aminophenyl)-2,4-dioxobutanoic acid (MMDBc0031990)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:57:44 UTC
Update Date2022-08-31 18:27:12 UTC
Metabolite IDMMDBc0031990
Metabolite Identification
Common Name4-(2-Aminophenyl)-2,4-dioxobutanoic acid
DescriptionNULL
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f92004db6a8>


  Mrv1652302102019012D          

 15 15  0  0  0  0            999 V2000
 9999.623010000.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3373 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.053410000.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7673 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.481310000.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7673 9999.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.053410001.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.623010001.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.193410001.2380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.907910000.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.193510000.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.478910000.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4789 9999.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1934 9998.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9079 9999.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f92004db6a8>

HMDB0000978
     RDKit          3D
4-(2-Aminophenyl)-2,4-dioxobutanoic acid
 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.2565    2.2941   -0.2045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    0.9673   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    0.7949   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330   -0.4867    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642   -1.5356    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914   -1.3274    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   -0.0687    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    0.1692    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    1.3309    0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -0.9435    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368   -0.4475    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -0.2160    1.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -0.2192   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180   -0.4197   -2.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    0.2539   -0.8244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371    2.8718    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212    2.6891   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246    1.6053   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229   -0.6452    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2043   -2.5339    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -2.1647    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328   -1.5244    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -1.6997   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    1.2558   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  7  2  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
 10 22  1  0
 10 23  1  0
 15 24  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f92004db6a8>


  Mrv1652302102019012D          

 15 15  0  0  0  0            999 V2000
 9999.623010000.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3373 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.053410000.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7673 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.481310000.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7673 9999.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.053410001.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.623010001.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.193410001.2380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.907910000.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.193510000.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.478910000.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4789 9999.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1934 9998.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9079 9999.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031990

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=C(C=CC=C1)C(=O)CC(=O)C(O)=O

> <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

> <FORMULA>
C10H9NO4

> <MOLECULAR_WEIGHT>
207.1828

> <EXACT_MASS>
207.053157781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.32241758340649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminophenyl)-2,4-dioxobutanoic acid

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.9954513136686617

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.780542359456446

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9621909659133543

> <JCHEM_PKA_STRONGEST_BASIC>
3.335078673400071

> <JCHEM_POLAR_SURFACE_AREA>
97.46000000000001

> <JCHEM_REFRACTIVITY>
52.8513

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-aminophenyl)-2,4-dioxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f92004db6a8>

HMDB0000978
     RDKit          3D
4-(2-Aminophenyl)-2,4-dioxobutanoic acid
 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.2565    2.2941   -0.2045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    0.9673   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    0.7949   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330   -0.4867    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642   -1.5356    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914   -1.3274    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   -0.0687    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    0.1692    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    1.3309    0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -0.9435    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368   -0.4475    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -0.2160    1.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -0.2192   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180   -0.4197   -2.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    0.2539   -0.8244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371    2.8718    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212    2.6891   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246    1.6053   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229   -0.6452    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2043   -2.5339    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -2.1647    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328   -1.5244    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -1.6997   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    1.2558   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
  7  2  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
 10 22  1  0
 10 23  1  0
 15 24  1  0
M  END
Download

PDB for #<Metabolite:0x00007f92004db6a8>

HEADER    PROTEIN                                 10-FEB-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-FEB-20         0                                  
HETATM    1  C   UNK     0    8665.9638667.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8667.2968666.666   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8668.6338667.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8669.9668666.666   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8671.2988667.437   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8669.9668665.128   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8668.6338668.978   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8665.9638668.978   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0    8663.2948668.978   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0    8664.6288666.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8663.2958667.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8661.9618666.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8661.9618665.127   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8663.2948664.357   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8664.6288665.127   0.000  0.00  0.00           C+0
CONECT    1    2    8   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3                                                            
CONECT    8    1                                                            
CONECT    9   11                                                            
CONECT   10   11   15    1                                                  
CONECT   11   10   12    9                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for #<Metabolite:0x00007f92004db6a8>

COMPND    HMDB0000978
HETATM    1  N1  UNL     1      -1.256   2.294  -0.204  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.750   0.967  -0.033  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.119   0.795  -0.056  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.633  -0.487   0.106  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.764  -1.536   0.285  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.391  -1.327   0.304  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.868  -0.069   0.144  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.567   0.169   0.158  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.053   1.331   0.017  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.553  -0.944   0.340  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.937  -0.447   0.342  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.486  -0.216   1.465  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.678  -0.219  -0.879  1.00  0.00           C  
HETATM   14  O3  UNL     1       3.218  -0.420  -2.030  1.00  0.00           O  
HETATM   15  O4  UNL     1       4.995   0.254  -0.824  1.00  0.00           O  
HETATM   16  H1  UNL     1      -0.937   2.872   0.595  1.00  0.00           H  
HETATM   17  H2  UNL     1      -1.221   2.689  -1.190  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.825   1.605  -0.196  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.723  -0.645   0.090  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.204  -2.534   0.411  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.751  -2.165   0.445  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.333  -1.524   1.275  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.445  -1.700  -0.482  1.00  0.00           H  
HETATM   24  H9  UNL     1       5.178   1.256  -0.665  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3    3    7
CONECT    3    4   18
CONECT    4    5    5   19
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   22   23
CONECT   11   12   12   13
CONECT   13   14   14   15
CONECT   15   24
END
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SMILES for #<Metabolite:0x00007f92004db6a8>

NC1=C(C=CC=C1)C(=O)CC(=O)C(O)=O
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INCHI for #<Metabolite:0x00007f92004db6a8>

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)
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Synonyms
ValueSource
4-(2-Aminophenyl)-2,4-dioxobutanoateChEBI
4-(2-Aminophenyl)-2,4-dioxo-butanoateHMDB
4-(2-Aminophenyl)-2,4-dioxo-butanoic acidHMDB
2-Amino-alpha,gamma-dioxobenzenebutanoic acidHMDB
2-Amino-α,γ-dioxobenzenebutanoic acidHMDB
4-(2-Aminophenyl)-2,4-dioxobutanoic acidHMDB
Molecular FormulaC10H9NO4
Average Mass207.1828
Monoisotopic Mass207.053157781
IUPAC Name4-(2-aminophenyl)-2,4-dioxobutanoic acid
Traditional Name4-(2-aminophenyl)-2,4-dioxobutanoic acid
CAS Registry NumberNot Available
SMILES
NC1=C(C=CC=C1)C(=O)CC(=O)C(O)=O
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 KeyCAOVWYZQMPNAFJ-UHFFFAOYSA-N