Hmdb loader

Showing metabocard for 2-(Malonylamino)benzoic acid (HMDB0039495)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:58:37 UTC
Update Date2022-03-07 02:56:13 UTC
HMDB IDHMDB0039495
Secondary Accession Numbers
  • HMDB39495
Metabolite Identification
Common Name2-(Malonylamino)benzoic acid
Description2-(Malonylamino)benzoic acid belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. 2-(Malonylamino)benzoic acid has been detected, but not quantified in, nuts. This could make 2-(malonylamino)benzoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-(Malonylamino)benzoic acid.
Structure
Data?1563863386
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039495 (2-(Malonylamino)benzoic acid)


  Mrv0541 02241218202D          

 16 16  0  0  0  0            999 V2000
    0.4006   -0.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -1.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847    0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203    0.6016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426    0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    1.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    1.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    0.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039495 (2-(Malonylamino)benzoic acid)

HMDB0039495
     RDKit          3D
2-(Malonylamino)benzoic acid
 25 25  0  0  0  0  0  0  0  0999 V2000
    5.3720   -0.0748    0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2255   -0.0903   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116   -0.1345   -1.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -0.0583    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755   -0.0807   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -0.1209   -1.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -0.0562    0.5615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525   -0.0703    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813   -0.1144   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -0.1287   -1.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751   -0.1012   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567   -0.0581    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514   -0.0423    0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    0.0041    2.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976    0.0250    3.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9130    0.0309    3.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668    0.7216   -2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717    0.9196    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390   -0.9175    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083   -0.0217    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407   -0.1369   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782   -0.1636   -2.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3823   -0.1138   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9934   -0.0345    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435    0.8176    3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13  8  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 16 25  1  0
M  END
Download

3D SDF for HMDB0039495 (2-(Malonylamino)benzoic acid)


  Mrv0541 02241218202D          

 16 16  0  0  0  0            999 V2000
    0.4006   -0.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -1.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847    0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203    0.6016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426    0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    1.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    1.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    0.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039495

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC(=O)NC1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16)

> <INCHI_KEY>
ZDSSCYCDBASEJQ-UHFFFAOYSA-N

> <FORMULA>
C10H9NO5

> <MOLECULAR_WEIGHT>
223.1822

> <EXACT_MASS>
223.048072403

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.376748585669453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-carboxyacetamido)benzoic acid

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
1.4107675373333333

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.189806571049587

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.185358683446645

> <JCHEM_PKA_STRONGEST_BASIC>
-7.883640938554963

> <JCHEM_POLAR_SURFACE_AREA>
103.7

> <JCHEM_REFRACTIVITY>
54.52130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-malonylanthranilic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0039495 (2-(Malonylamino)benzoic acid)

HMDB0039495
     RDKit          3D
2-(Malonylamino)benzoic acid
 25 25  0  0  0  0  0  0  0  0999 V2000
    5.3720   -0.0748    0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2255   -0.0903   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116   -0.1345   -1.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -0.0583    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755   -0.0807   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -0.1209   -1.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -0.0562    0.5615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525   -0.0703    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813   -0.1144   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -0.1287   -1.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751   -0.1012   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567   -0.0581    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514   -0.0423    0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    0.0041    2.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976    0.0250    3.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9130    0.0309    3.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668    0.7216   -2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717    0.9196    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390   -0.9175    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083   -0.0217    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407   -0.1369   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782   -0.1636   -2.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3823   -0.1138   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9934   -0.0345    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435    0.8176    3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13  8  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 16 25  1  0
M  END
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PDB for HMDB0039495 (2-(Malonylamino)benzoic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.748  -1.123   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.598  -1.872   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.598  -3.370   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.946  -1.123   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.145  -1.872   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.493  -1.123   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.493   0.374   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.145   1.123   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.946   0.374   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.598   1.123   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.598   1.872   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.946   1.123   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.294   1.872   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.294   3.370   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.598   3.370   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.493   1.123   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13                                                            
CONECT   15   11                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
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3D PDB for HMDB0039495 (2-(Malonylamino)benzoic acid)

COMPND    HMDB0039495
HETATM    1  O1  UNL     1       5.372  -0.075   0.170  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.226  -0.090  -0.347  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.112  -0.135  -1.713  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.083  -0.058   0.597  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.776  -0.081  -0.144  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.855  -0.121  -1.374  1.00  0.00           O  
HETATM    7  N1  UNL     1       0.560  -0.056   0.561  1.00  0.00           N  
HETATM    8  C4  UNL     1      -0.753  -0.070   0.077  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.981  -0.114  -1.299  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.274  -0.129  -1.790  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.375  -0.101  -0.980  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.157  -0.058   0.366  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.851  -0.042   0.906  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.729   0.004   2.354  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.698   0.025   3.042  1.00  0.00           O  
HETATM   16  O5  UNL     1      -2.913   0.031   3.139  1.00  0.00           O  
HETATM   17  H1  UNL     1       4.167   0.722  -2.257  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.172   0.920   1.153  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.139  -0.918   1.283  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.708  -0.022   1.625  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.141  -0.137  -1.968  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.378  -0.164  -2.880  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.382  -0.114  -1.408  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.993  -0.034   1.066  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.544   0.818   3.051  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   17
CONECT    4    5   18   19
CONECT    5    6    6    7
CONECT    7    8   20
CONECT    8    9    9   13
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   25
END
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SMILES for HMDB0039495 (2-(Malonylamino)benzoic acid)

OC(=O)CC(=O)NC1=CC=CC=C1C(O)=O
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INCHI for HMDB0039495 (2-(Malonylamino)benzoic acid)

InChI=1S/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(Malonylamino)benzoateGenerator
2-[(2-Carboxyacetyl)amino]benzenecarboxylic acidHMDB
2-[(Carboxyacetyl)amino]benzoic acid, 9ciHMDB
N-Malonylanthranilic acidHMDB
N-MalonylanthranilateGenerator
Chemical FormulaC10H9NO5
Average Molecular Weight223.1822
Monoisotopic Molecular Weight223.048072403
IUPAC Name2-(2-carboxyacetamido)benzoic acid
Traditional NameN-malonylanthranilic acid
CAS Registry Number53947-84-5
SMILES
OC(=O)CC(=O)NC1=CC=CC=C1C(O)=O
InChI Identifier
InChI=1S/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16)
InChI KeyZDSSCYCDBASEJQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentAcylaminobenzoic acid and derivatives
Alternative Parents
Substituents
  • Acylaminobenzoic acid or derivatives
  • Benzoic acid
  • Anilide
  • Benzoyl
  • N-arylamide
  • Dicarboxylic acid or derivatives
  • 1,3-dicarbonyl compound
  • Vinylogous amide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organonitrogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point190 - 192 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2853 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.34 g/LALOGPS
logP0.26ALOGPS
logP1.41ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.19ChemAxon
pKa (Strongest Basic)-7.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area103.7 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity54.52 m³·mol⁻¹ChemAxon
Polarizability20.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.36131661259
DarkChem[M-H]-143.58931661259
DeepCCS[M+H]+144.02830932474
DeepCCS[M-H]-141.6730932474
DeepCCS[M-2H]-176.75430932474
DeepCCS[M+Na]+151.35530932474
AllCCS[M+H]+148.032859911
AllCCS[M+H-H2O]+144.232859911
AllCCS[M+NH4]+151.532859911
AllCCS[M+Na]+152.532859911
AllCCS[M-H]-145.732859911
AllCCS[M+Na-2H]-146.032859911
AllCCS[M+HCOO]-146.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(Malonylamino)benzoic acidOC(=O)CC(=O)NC1=CC=CC=C1C(O)=O3742.3Standard polar33892256
2-(Malonylamino)benzoic acidOC(=O)CC(=O)NC1=CC=CC=C1C(O)=O1967.1Standard non polar33892256
2-(Malonylamino)benzoic acidOC(=O)CC(=O)NC1=CC=CC=C1C(O)=O2166.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(Malonylamino)benzoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CC(=O)NC1=CC=CC=C1C(=O)O2141.2Semi standard non polar33892256
2-(Malonylamino)benzoic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)C1=CC=CC=C1NC(=O)CC(=O)O2115.3Semi standard non polar33892256
2-(Malonylamino)benzoic acid,1TMS,isomer #3C[Si](C)(C)N(C(=O)CC(=O)O)C1=CC=CC=C1C(=O)O2080.1Semi standard non polar33892256
2-(Malonylamino)benzoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CC(=O)NC1=CC=CC=C1C(=O)O[Si](C)(C)C2148.2Semi standard non polar33892256
2-(Malonylamino)benzoic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)CC(=O)N(C1=CC=CC=C1C(=O)O)[Si](C)(C)C2075.3Semi standard non polar33892256
2-(Malonylamino)benzoic acid,2TMS,isomer #3C[Si](C)(C)OC(=O)C1=CC=CC=C1N(C(=O)CC(=O)O)[Si](C)(C)C2059.3Semi standard non polar33892256
2-(Malonylamino)benzoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CC(=O)N(C1=CC=CC=C1C(=O)O[Si](C)(C)C)[Si](C)(C)C2090.2Semi standard non polar33892256
2-(Malonylamino)benzoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)CC(=O)N(C1=CC=CC=C1C(=O)O[Si](C)(C)C)[Si](C)(C)C2105.6Standard non polar33892256
2-(Malonylamino)benzoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(=O)NC1=CC=CC=C1C(=O)O2392.4Semi standard non polar33892256
2-(Malonylamino)benzoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1NC(=O)CC(=O)O2372.5Semi standard non polar33892256
2-(Malonylamino)benzoic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)CC(=O)O)C1=CC=CC=C1C(=O)O2304.7Semi standard non polar33892256
2-(Malonylamino)benzoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(=O)NC1=CC=CC=C1C(=O)O[Si](C)(C)C(C)(C)C2608.8Semi standard non polar33892256
2-(Malonylamino)benzoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC(=O)N(C1=CC=CC=C1C(=O)O)[Si](C)(C)C(C)(C)C2536.1Semi standard non polar33892256
2-(Malonylamino)benzoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1N(C(=O)CC(=O)O)[Si](C)(C)C(C)(C)C2514.8Semi standard non polar33892256
2-(Malonylamino)benzoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(=O)N(C1=CC=CC=C1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2718.7Semi standard non polar33892256
2-(Malonylamino)benzoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(=O)N(C1=CC=CC=C1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2607.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Malonylamino)benzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-5920000000-6a0a26330b4c8bcc2ebc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Malonylamino)benzoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00dr-9482000000-eda068a249e4625331c72017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Malonylamino)benzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Malonylamino)benzoic acid 10V, Positive-QTOFsplash10-000i-0960000000-64fc6a5f8ba7bfb3e1dd2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Malonylamino)benzoic acid 20V, Positive-QTOFsplash10-000i-2910000000-668a44cbbfe2e1449c002016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Malonylamino)benzoic acid 40V, Positive-QTOFsplash10-0f76-9600000000-e12348a5340ec3d99efd2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Malonylamino)benzoic acid 10V, Negative-QTOFsplash10-00b9-1940000000-04d3622576af0a7f7b062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Malonylamino)benzoic acid 20V, Negative-QTOFsplash10-003r-2900000000-a94870c3ff32cbae86d02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Malonylamino)benzoic acid 40V, Negative-QTOFsplash10-0006-9600000000-abe669f5090a3f2199ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Malonylamino)benzoic acid 10V, Negative-QTOFsplash10-0006-9400000000-a856f2b65e16f5a0d8df2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Malonylamino)benzoic acid 20V, Negative-QTOFsplash10-052f-9100000000-7bfc27d77c9c2919404b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Malonylamino)benzoic acid 40V, Negative-QTOFsplash10-0006-9300000000-67e8c072fff4814f1d3c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Malonylamino)benzoic acid 10V, Positive-QTOFsplash10-00di-0900000000-dfbfe9e3c1ad855f375f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Malonylamino)benzoic acid 20V, Positive-QTOFsplash10-00di-0900000000-2a84382389cb76e37ea52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Malonylamino)benzoic acid 40V, Positive-QTOFsplash10-00dl-6900000000-95b9e07d602c6bc2cc892021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019102
KNApSAcK IDC00054078
Chemspider ID388954
KEGG Compound IDC03147
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439922
PDB IDNot Available
ChEBI ID52430
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1877761
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .