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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:19:48 UTC

Update Date

2021-09-26 22:55:18 UTC

HMDB ID

HMDB0246301

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-(Butylamino)benzoic acid

Description

4-(Butylamino)benzoic acid, also known as butyl-para-aminobenzoate, belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety. Based on a literature review a small amount of articles have been published on 4-(Butylamino)benzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(butylamino)benzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(Butylamino)benzoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0246301
     RDKit          3D
4-(Butylamino)benzoic acid
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.6188   -0.3325   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190    0.8293   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9851    0.4153    1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6036   -0.1866    1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373    0.7239    0.4489 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995    0.3014    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    1.1654   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455    0.7748   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543   -0.4994    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -0.9193   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0797   -2.0701    0.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6976   -0.0725   -0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -1.3676    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088   -0.9566    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019   -0.3027   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160   -0.3026   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115   -1.2601   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304    1.6484   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338    1.2473   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -0.3692    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    1.2945    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -0.3897    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188   -1.1587    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019    1.6811    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    2.1715   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    1.4442   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026    0.5281   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562   -2.3577    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -1.6798    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  2  0
 14  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
M  END

  Mrv1652309112101202D          

 14 14  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  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  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246301

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCNC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2/c1-2-3-8-12-10-6-4-9(5-7-10)11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)

> <INCHI_KEY>
YCCRFDDXAVMSLM-UHFFFAOYSA-N

> <FORMULA>
C11H15NO2

> <MOLECULAR_WEIGHT>
193.246

> <EXACT_MASS>
193.110278727

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.01621861104818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(butylamino)benzoic acid

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.157445932904733

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.865293138972498

> <JCHEM_PKA_STRONGEST_BASIC>
3.3627842270315287

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
57.381600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(butylamino)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246301
     RDKit          3D
4-(Butylamino)benzoic acid
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.6188   -0.3325   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190    0.8293   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9851    0.4153    1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6036   -0.1866    1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373    0.7239    0.4489 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995    0.3014    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    1.1654   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455    0.7748   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543   -0.4994    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -0.9193   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0797   -2.0701    0.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6976   -0.0725   -0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -1.3676    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088   -0.9566    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019   -0.3027   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160   -0.3026   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115   -1.2601   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304    1.6484   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338    1.2473   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -0.3692    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    1.2945    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -0.3897    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188   -1.1587    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019    1.6811    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    2.1715   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    1.4442   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026    0.5281   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562   -2.3577    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -1.6798    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  2  0
 14  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0246301
HETATM    1  C1  UNL     1      -3.619  -0.333  -1.218  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.519   0.829  -0.262  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.985   0.415   1.083  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.604  -0.187   1.000  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.637   0.724   0.449  1.00  0.00           N  
HETATM    6  C5  UNL     1       0.700   0.301   0.309  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.629   1.165  -0.216  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.946   0.775  -0.363  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.354  -0.499   0.018  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.734  -0.919  -0.133  1.00  0.00           C  
HETATM   11  O1  UNL     1       5.080  -2.070   0.217  1.00  0.00           O  
HETATM   12  O2  UNL     1       5.698  -0.072  -0.659  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.421  -1.368   0.546  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.109  -0.957   0.684  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.602  -0.303  -1.732  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.816  -0.303  -1.971  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.611  -1.260  -0.609  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.930   1.648  -0.729  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.534   1.247  -0.089  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.660  -0.369   1.475  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.991   1.294   1.732  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.288  -0.390   2.054  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.619  -1.159   0.492  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.902   1.681   0.153  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.379   2.171  -0.533  1.00  0.00           H  
HETATM   26  H12 UNL     1       3.701   1.444  -0.778  1.00  0.00           H  
HETATM   27  H13 UNL     1       5.403   0.528  -1.436  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.756  -2.358   0.838  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.409  -1.680   1.107  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24
CONECT    6    7    7   14
CONECT    7    8   25
CONECT    8    9    9   26
CONECT    9   10   13
CONECT   10   11   11   12
CONECT   12   27
CONECT   13   14   14   28
CONECT   14   29
END

HMDB0246301
     RDKit          3D
4-(Butylamino)benzoic acid
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.6188   -0.3325   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190    0.8293   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9851    0.4153    1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6036   -0.1866    1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373    0.7239    0.4489 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995    0.3014    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288    1.1654   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455    0.7748   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543   -0.4994    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -0.9193   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0797   -2.0701    0.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6976   -0.0725   -0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -1.3676    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088   -0.9566    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019   -0.3027   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160   -0.3026   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115   -1.2601   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304    1.6484   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338    1.2473   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -0.3692    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    1.2945    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -0.3897    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188   -1.1587    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019    1.6811    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    2.1715   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012    1.4442   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026    0.5281   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562   -2.3577    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -1.6798    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  2  0
 14  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(N-Butylamino)benzoic acid	ChEBI
4-N-Butylaminobenzoic acid	ChEBI
Butyl-para-aminobenzoic acid	ChEBI
p-(Butylamino)benzoic acid	ChEBI
4-(N-Butylamino)benzoate	Generator
4-N-Butylaminobenzoate	Generator
Butyl-para-aminobenzoate	Generator
p-(Butylamino)benzoate	Generator
4-(Butylamino)benzoate	Generator
Para-butylaminobenzoic acid	HMDB

Chemical Formula

C₁₁H₁₅NO₂

Average Molecular Weight

193.246

Monoisotopic Molecular Weight

193.110278727

IUPAC Name

4-(butylamino)benzoic acid

Traditional Name

4-(butylamino)benzoic acid

CAS Registry Number

Not Available

SMILES

CCCCNC1=CC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C11H15NO2/c1-2-3-8-12-10-6-4-9(5-7-10)11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)

InChI Key

YCCRFDDXAVMSLM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Aminobenzoic acids

Alternative Parents

Substituents

Aminobenzoic acid
Benzoic acid
Benzoyl
Phenylalkylamine
Aniline or substituted anilines
Secondary aliphatic/aromatic amine
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Secondary amine
Carboxylic acid
Monocarboxylic acid or derivatives
Amine
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic amino acid (CHEBI:521021 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.76	ALOGPS
logP	2.16	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	4.87	ChemAxon
pKa (Strongest Basic)	3.36	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.33 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	57.38 m³·mol⁻¹	ChemAxon
Polarizability	22.02 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	145.544	30932474
DeepCCS	[M-H]-	141.716	30932474
DeepCCS	[M-2H]-	179.015	30932474
DeepCCS	[M+Na]+	154.679	30932474
AllCCS	[M+H]+	145.0	32859911
AllCCS	[M+H-H2O]+	141.1	32859911
AllCCS	[M+NH4]+	148.6	32859911
AllCCS	[M+Na]+	149.7	32859911
AllCCS	[M-H]-	146.9	32859911
AllCCS	[M+Na-2H]-	147.8	32859911
AllCCS	[M+HCOO]-	148.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(Butylamino)benzoic acid	CCCCNC1=CC=C(C=C1)C(O)=O	3022.7	Standard polar	33892256
4-(Butylamino)benzoic acid	CCCCNC1=CC=C(C=C1)C(O)=O	1849.5	Standard non polar	33892256
4-(Butylamino)benzoic acid	CCCCNC1=CC=C(C=C1)C(O)=O	1943.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(Butylamino)benzoic acid,2TMS,isomer #1	CCCCN(C1=CC=C(C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C	1942.0	Semi standard non polar	33892256
4-(Butylamino)benzoic acid,2TMS,isomer #1	CCCCN(C1=CC=C(C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C	2074.6	Standard non polar	33892256
4-(Butylamino)benzoic acid,2TMS,isomer #1	CCCCN(C1=CC=C(C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C	2022.3	Standard polar	33892256
4-(Butylamino)benzoic acid,2TBDMS,isomer #1	CCCCN(C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2438.7	Semi standard non polar	33892256
4-(Butylamino)benzoic acid,2TBDMS,isomer #1	CCCCN(C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2466.8	Standard non polar	33892256
4-(Butylamino)benzoic acid,2TBDMS,isomer #1	CCCCN(C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2303.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Butylamino)benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fb9-3900000000-d0acaa9a7aabbbd172c7	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Butylamino)benzoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Butylamino)benzoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Butylamino)benzoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Butylamino)benzoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Butylamino)benzoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Butylamino)benzoic acid 10V, Positive-QTOF	splash10-0006-0900000000-a39b293a8e1a5b5e37c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Butylamino)benzoic acid 20V, Positive-QTOF	splash10-00dl-3900000000-1c99b9c6e7472a82e7eb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Butylamino)benzoic acid 40V, Positive-QTOF	splash10-052f-7900000000-6c08ec2caf8b2b656f41	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Butylamino)benzoic acid 10V, Negative-QTOF	splash10-0006-0900000000-5326ed117e0a68853a6c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Butylamino)benzoic acid 20V, Negative-QTOF	splash10-0007-0900000000-0986bdc2006a76b7555b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Butylamino)benzoic acid 40V, Negative-QTOF	splash10-0006-9300000000-c8db26321905c7a91e3d	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

86618

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

95946

PDB ID

Not Available

ChEBI ID

521021

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 4-(Butylamino)benzoic acid (HMDB0246301)

MOL for HMDB0246301 (4-(Butylamino)benzoic acid)

3D MOL for HMDB0246301 (4-(Butylamino)benzoic acid)

3D SDF for HMDB0246301 (4-(Butylamino)benzoic acid)

3D-SDF for HMDB0246301 (4-(Butylamino)benzoic acid)

PDB for HMDB0246301 (4-(Butylamino)benzoic acid)

3D PDB for HMDB0246301 (4-(Butylamino)benzoic acid)

SMILES for HMDB0246301 (4-(Butylamino)benzoic acid)

INCHI for HMDB0246301 (4-(Butylamino)benzoic acid)

Structure for HMDB0246301 (4-(Butylamino)benzoic acid)

3D Structure for HMDB0246301 (4-(Butylamino)benzoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra