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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 17:50:48 UTC

Update Date

2023-02-21 17:30:06 UTC

HMDB ID

HMDB0060608

Secondary Accession Numbers

HMDB60608

Metabolite Identification

Common Name

N-isopropylterephthalamic acid

Description

N-isopropylterephthalamic acid is a metabolite of procarbazine. Procarbazine (Matulane, Natulan, Indicarb is an antineoplastic chemotherapy drug for the treatment of Hodgkin's lymphoma and certain brain cancers . It is a member of a group of medicines called alkylating agents. It gained FDA Approved in July 1969. The drug is metabolized and activated in the liver. It also inhibits MAO thus increasing the effects of sympathomimetics, TCAs, and tyramine. (Wikipedia)

Structure

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

HMDB0060608
     RDKit          3D
N-isopropylterephthalamic acid
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.7904   -0.4512    0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433    0.3596   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761    1.7638   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    0.3273    0.1053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126   -0.2352   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133   -0.7272   -1.8937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256   -0.2633   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461   -0.9526   -1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132   -1.0233   -1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929   -0.3854   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574   -0.4283   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582    0.1629    0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -1.1225   -1.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    0.2912    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353    0.3603    0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071   -1.2693    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4803    0.2038    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0414   -0.8476    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539   -0.1161   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5752    2.2229   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694    2.4315    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543    1.7739    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181    0.7341    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -1.4583   -2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -1.5519   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989   -1.5276   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194    0.8137    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    0.9147    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  8 24  1  0
  9 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
M  END


  Mrv0541 06151310502D          

 15 15  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060608

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO3/c1-7(2)12-10(13)8-3-5-9(6-4-8)11(14)15/h3-7H,1-2H3,(H,12,13)(H,14,15)

> <INCHI_KEY>
PRCGIFCKPACTDG-UHFFFAOYSA-N

> <FORMULA>
C11H13NO3

> <MOLECULAR_WEIGHT>
207.2258

> <EXACT_MASS>
207.089543287

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.791151402627392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(propan-2-yl)carbamoyl]benzoic acid

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.4785280633333333

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.219668259538686

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7455803994538415

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8289653975646171

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
56.45670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(isopropylcarbamoyl)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060608
     RDKit          3D
N-isopropylterephthalamic acid
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.7904   -0.4512    0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433    0.3596   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761    1.7638   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    0.3273    0.1053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126   -0.2352   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133   -0.7272   -1.8937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256   -0.2633   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461   -0.9526   -1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132   -1.0233   -1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929   -0.3854   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574   -0.4283   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582    0.1629    0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -1.1225   -1.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    0.2912    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353    0.3603    0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071   -1.2693    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4803    0.2038    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0414   -0.8476    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539   -0.1161   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5752    2.2229   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694    2.4315    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543    1.7739    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181    0.7341    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -1.4583   -2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -1.5519   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989   -1.5276   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194    0.8137    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    0.9147    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  8 24  1  0
  9 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
M  END

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0060608
HETATM    1  C1  UNL     1      -3.790  -0.451   0.980  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.143   0.360  -0.105  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.676   1.764  -0.157  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.703   0.327   0.105  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.813  -0.235  -0.832  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.313  -0.727  -1.894  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.626  -0.263  -0.615  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.446  -0.953  -1.522  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.813  -1.023  -1.388  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.393  -0.385  -0.313  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.857  -0.428  -0.120  1.00  0.00           C  
HETATM   12  O2  UNL     1       5.358   0.163   0.871  1.00  0.00           O  
HETATM   13  O3  UNL     1       5.632  -1.123  -1.042  1.00  0.00           O  
HETATM   14  C10 UNL     1       2.601   0.291   0.580  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.235   0.360   0.444  1.00  0.00           C  
HETATM   16  H1  UNL     1      -4.407  -1.269   0.560  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.480   0.204   1.577  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.041  -0.848   1.705  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.354  -0.116  -1.082  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.575   2.223  -1.164  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.169   2.431   0.588  1.00  0.00           H  
HETATM   22  H7  UNL     1      -4.754   1.774   0.120  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.318   0.734   0.983  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.993  -1.458  -2.374  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.437  -1.552  -2.085  1.00  0.00           H  
HETATM   26  H11 UNL     1       6.499  -1.528  -0.656  1.00  0.00           H  
HETATM   27  H12 UNL     1       3.019   0.814   1.451  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.628   0.915   1.179  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4   19
CONECT    3   20   21   22
CONECT    4    5   23
CONECT    5    6    6    7
CONECT    7    8    8   15
CONECT    8    9   24
CONECT    9   10   10   25
CONECT   10   11   14
CONECT   11   12   12   13
CONECT   13   26
CONECT   14   15   15   27
CONECT   15   28
END

HMDB0060608
     RDKit          3D
N-isopropylterephthalamic acid
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.7904   -0.4512    0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433    0.3596   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761    1.7638   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    0.3273    0.1053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126   -0.2352   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133   -0.7272   -1.8937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256   -0.2633   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461   -0.9526   -1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132   -1.0233   -1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929   -0.3854   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574   -0.4283   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582    0.1629    0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -1.1225   -1.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    0.2912    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353    0.3603    0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071   -1.2693    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4803    0.2038    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0414   -0.8476    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539   -0.1161   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5752    2.2229   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694    2.4315    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543    1.7739    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181    0.7341    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -1.4583   -2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -1.5519   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989   -1.5276   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194    0.8137    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    0.9147    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  8 24  1  0
  9 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Isopropylterephthalamate	Generator

Chemical Formula

C₁₁H₁₃NO₃

Average Molecular Weight

207.2258

Monoisotopic Molecular Weight

207.089543287

IUPAC Name

4-[(propan-2-yl)carbamoyl]benzoic acid

Traditional Name

4-(isopropylcarbamoyl)benzoic acid

CAS Registry Number

Not Available

SMILES

CC(C)NC(=O)C1=CC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C11H13NO3/c1-7(2)12-10(13)8-3-5-9(6-4-8)11(14)15/h3-7H,1-2H3,(H,12,13)(H,14,15)

InChI Key

PRCGIFCKPACTDG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzamides

Alternative Parents

Substituents

Benzamide
Benzoic acid
Benzoyl
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060608)

Organ

Kidney (HMDB: HMDB0060608)
Liver (HMDB: HMDB0060608)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060608)

Cellular substructure

Cytoplasm (HMDB: HMDB0060608)

Source

Endogenous

Endogenous (HMDB: HMDB0060608)

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
Water Solubility	0.49 g/L	ALOGPS
logP	1.42	ALOGPS
logP	1.48	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.46 m³·mol⁻¹	ChemAxon
Polarizability	21.79 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
DarkChem	[M+H]+	150.846	31661259
DarkChem	[M-H]-	147.774	31661259
DeepCCS	[M+H]+	148.509	30932474
DeepCCS	[M-H]-	145.956	30932474
DeepCCS	[M-2H]-	181.534	30932474
DeepCCS	[M+Na]+	157.074	30932474
AllCCS	[M+H]+	146.8	32859911
AllCCS	[M+H-H2O]+	142.8	32859911
AllCCS	[M+NH4]+	150.4	32859911
AllCCS	[M+Na]+	151.4	32859911
AllCCS	[M-H]-	148.0	32859911
AllCCS	[M+Na-2H]-	148.6	32859911
AllCCS	[M+HCOO]-	149.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.65 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3739 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.77 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1487.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	276.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	110.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	61.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	277.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	421.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	66.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	776.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	364.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1054.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	219.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	287.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	340.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	166.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	123.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-isopropylterephthalamic acid	CC(C)NC(=O)C1=CC=C(C=C1)C(O)=O	2951.2	Standard polar	33892256
N-isopropylterephthalamic acid	CC(C)NC(=O)C1=CC=C(C=C1)C(O)=O	1889.6	Standard non polar	33892256
N-isopropylterephthalamic acid	CC(C)NC(=O)C1=CC=C(C=C1)C(O)=O	1954.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-isopropylterephthalamic acid,1TMS,isomer #1	CC(C)NC(=O)C1=CC=C(C(=O)O[Si](C)(C)C)C=C1	2002.6	Semi standard non polar	33892256
N-isopropylterephthalamic acid,1TMS,isomer #2	CC(C)N(C(=O)C1=CC=C(C(=O)O)C=C1)[Si](C)(C)C	1979.7	Semi standard non polar	33892256
N-isopropylterephthalamic acid,2TMS,isomer #1	CC(C)N(C(=O)C1=CC=C(C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C	1973.3	Semi standard non polar	33892256
N-isopropylterephthalamic acid,2TMS,isomer #1	CC(C)N(C(=O)C1=CC=C(C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C	2029.7	Standard non polar	33892256
N-isopropylterephthalamic acid,2TMS,isomer #1	CC(C)N(C(=O)C1=CC=C(C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C	2156.6	Standard polar	33892256
N-isopropylterephthalamic acid,1TBDMS,isomer #1	CC(C)NC(=O)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1	2265.5	Semi standard non polar	33892256
N-isopropylterephthalamic acid,1TBDMS,isomer #2	CC(C)N(C(=O)C1=CC=C(C(=O)O)C=C1)[Si](C)(C)C(C)(C)C	2261.4	Semi standard non polar	33892256
N-isopropylterephthalamic acid,2TBDMS,isomer #1	CC(C)N(C(=O)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2506.9	Semi standard non polar	33892256
N-isopropylterephthalamic acid,2TBDMS,isomer #1	CC(C)N(C(=O)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2457.2	Standard non polar	33892256
N-isopropylterephthalamic acid,2TBDMS,isomer #1	CC(C)N(C(=O)C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2422.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-isopropylterephthalamic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-2900000000-eb68c44121ed5b519c31	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-isopropylterephthalamic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00dj-9640000000-159b5a909ac6eeb81032	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-isopropylterephthalamic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-isopropylterephthalamic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - N-isopropylterephthalamic acid 10V, Positive-QTOF	splash10-0a4l-0940000000-9c153cb797f616b629c1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-isopropylterephthalamic acid 20V, Positive-QTOF	splash10-0002-0900000000-2f56d0193c733e358296	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-isopropylterephthalamic acid 40V, Positive-QTOF	splash10-0a4i-4900000000-fa8982e0b808d78c23e9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-isopropylterephthalamic acid 10V, Negative-QTOF	splash10-0a4i-0590000000-d232aa5cae137a62cbc5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-isopropylterephthalamic acid 20V, Negative-QTOF	splash10-08fr-2940000000-59c589c2ea5f162d9999	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-isopropylterephthalamic acid 40V, Negative-QTOF	splash10-0adl-9200000000-e12362e60e4372092907	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-isopropylterephthalamic acid 10V, Positive-QTOF	splash10-0a4i-0290000000-c9e8892035f61c05a305	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-isopropylterephthalamic acid 20V, Positive-QTOF	splash10-0a4i-2940000000-be67ccc339e675c58061	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-isopropylterephthalamic acid 40V, Positive-QTOF	splash10-0a4i-1900000000-da95809e759f1136da44	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-isopropylterephthalamic acid 10V, Negative-QTOF	splash10-0a4i-0090000000-50c30aa91340cc3b89bf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-isopropylterephthalamic acid 20V, Negative-QTOF	splash10-0a6r-5490000000-365004871e9b1bec62cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-isopropylterephthalamic acid 40V, Negative-QTOF	splash10-004i-9200000000-0a41efcdf38ea34d62e2	2021-10-12	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Quadrupole Ion Trap, ESI+, Adduct: [M+Na]+)	2022-02-11	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Quadrupole Ion Trap, ESI-, Adduct: [M-H]-)	2022-02-11	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Quadrupole Ion Trap, ESI+, Adduct: [M+H]+)	2022-02-11	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

69903

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for N-isopropylterephthalamic acid (HMDB0060608)

MOL for HMDB0060608 (N-isopropylterephthalamic acid)

3D MOL for HMDB0060608 (N-isopropylterephthalamic acid)

3D SDF for HMDB0060608 (N-isopropylterephthalamic acid)

3D-SDF for HMDB0060608 (N-isopropylterephthalamic acid)

PDB for HMDB0060608 (N-isopropylterephthalamic acid)

3D PDB for HMDB0060608 (N-isopropylterephthalamic acid)

SMILES for HMDB0060608 (N-isopropylterephthalamic acid)

INCHI for HMDB0060608 (N-isopropylterephthalamic acid)

Structure for HMDB0060608 (N-isopropylterephthalamic acid)

3D Structure for HMDB0060608 (N-isopropylterephthalamic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra