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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:01:09 UTC

Update Date

2021-09-26 23:16:24 UTC

HMDB ID

HMDB0259078

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tibric acid

Description

Tibric acid, also known as tibrate, belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review a small amount of articles have been published on Tibric acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tibric acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tibric 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

HMDB0259078
     RDKit          3D
Tibric acid
 39 40  0  0  0  0  0  0  0  0999 V2000
   -3.5921    2.4307   -0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941    1.3047   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430   -0.0558   -0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752   -0.8936    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -2.3308    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626   -0.8174    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817    0.5126    0.3233 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474    0.9712    1.4075 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.9218    2.4179    1.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    0.9939    2.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047    0.0284    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -1.1927    1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -1.9000    1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -1.3879    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398   -2.3089    0.5974 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2136   -0.1559    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2797    0.4059   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8329    1.4654   -0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6874   -0.1297   -1.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349    0.5028    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    1.5166    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    2.9859   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222    2.0785   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103    3.1816   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    1.2636   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008   -0.6059   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3135    0.1346   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0742   -0.5465    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445   -2.9285    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585   -2.7853   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318   -2.3240    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629   -1.5375   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240   -1.1910    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -1.6203    2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843   -2.8749    2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6460    0.0832   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.4667   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666    1.3467    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    2.4957    0.3116 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  2  0
  7 21  1  0
 21  2  1  0
 20 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
 12 34  1  0
 13 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
M  END


  Mrv1652309112123012D          

 21 22  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   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  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259078

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC(C)CN(C1)S(=O)(=O)C1=CC(C(O)=O)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18ClNO4S/c1-9-5-10(2)8-16(7-9)21(19,20)11-3-4-13(15)12(6-11)14(17)18/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,17,18)

> <INCHI_KEY>
IFXSWTIWFGIXQO-UHFFFAOYSA-N

> <FORMULA>
C14H18ClNO4S

> <MOLECULAR_WEIGHT>
331.81

> <EXACT_MASS>
331.0645069

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
33.3098645542492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-5-[(3,5-dimethylpiperidin-1-yl)sulfonyl]benzoic acid

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.8685680856666673

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7408826136684517

> <JCHEM_POLAR_SURFACE_AREA>
74.68

> <JCHEM_REFRACTIVITY>
81.15549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-5-(3,5-dimethylpiperidin-1-ylsulfonyl)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259078
     RDKit          3D
Tibric acid
 39 40  0  0  0  0  0  0  0  0999 V2000
   -3.5921    2.4307   -0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941    1.3047   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430   -0.0558   -0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752   -0.8936    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -2.3308    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626   -0.8174    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817    0.5126    0.3233 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474    0.9712    1.4075 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.9218    2.4179    1.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    0.9939    2.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047    0.0284    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -1.1927    1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -1.9000    1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -1.3879    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398   -2.3089    0.5974 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2136   -0.1559    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2797    0.4059   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8329    1.4654   -0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6874   -0.1297   -1.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349    0.5028    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    1.5166    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    2.9859   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222    2.0785   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103    3.1816   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    1.2636   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008   -0.6059   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3135    0.1346   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0742   -0.5465    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445   -2.9285    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585   -2.7853   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318   -2.3240    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629   -1.5375   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240   -1.1910    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -1.6203    2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843   -2.8749    2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6460    0.0832   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.4667   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666    1.3467    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    2.4957    0.3116 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  2  0
  7 21  1  0
 21  2  1  0
 20 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
 12 34  1  0
 13 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -3.850   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       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000  -6.160   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -1.334  -6.930   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0      -2.104  -5.596   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.564  -8.264   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      -6.668 -10.010   0.000  0.00  0.00          Cl+0
HETATM   18  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14                                                            
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    4                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0259078
HETATM    1  C1  UNL     1      -3.592   2.431  -0.966  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.594   1.305  -0.915  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.243  -0.056  -0.761  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.675  -0.894   0.330  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.102  -2.331   0.156  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.163  -0.817   0.433  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.682   0.513   0.323  1.00  0.00           N  
HETATM    8  S1  UNL     1       0.547   0.971   1.408  1.00  0.00           S  
HETATM    9  O1  UNL     1       0.922   2.418   1.085  1.00  0.00           O  
HETATM   10  O2  UNL     1       0.105   0.994   2.849  1.00  0.00           O  
HETATM   11  C7  UNL     1       2.005   0.028   1.202  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.170  -1.193   1.812  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.343  -1.900   1.620  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.363  -1.388   0.815  1.00  0.00           C  
HETATM   15 CL1  UNL     1       5.840  -2.309   0.597  1.00  0.00          CL  
HETATM   16  C11 UNL     1       4.214  -0.156   0.194  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.280   0.406  -0.648  1.00  0.00           C  
HETATM   18  O3  UNL     1       5.833   1.465  -0.190  1.00  0.00           O  
HETATM   19  O4  UNL     1       5.687  -0.130  -1.843  1.00  0.00           O  
HETATM   20  C13 UNL     1       3.035   0.503   0.415  1.00  0.00           C  
HETATM   21  C14 UNL     1      -1.717   1.517   0.309  1.00  0.00           C  
HETATM   22  H1  UNL     1      -3.389   2.986  -1.908  1.00  0.00           H  
HETATM   23  H2  UNL     1      -4.622   2.079  -0.995  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.410   3.182  -0.139  1.00  0.00           H  
HETATM   25  H4  UNL     1      -1.951   1.264  -1.829  1.00  0.00           H  
HETATM   26  H5  UNL     1      -3.201  -0.606  -1.731  1.00  0.00           H  
HETATM   27  H6  UNL     1      -4.314   0.135  -0.527  1.00  0.00           H  
HETATM   28  H7  UNL     1      -3.074  -0.546   1.318  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.844  -2.928   1.057  1.00  0.00           H  
HETATM   30  H9  UNL     1      -2.759  -2.785  -0.780  1.00  0.00           H  
HETATM   31  H10 UNL     1      -4.232  -2.324   0.148  1.00  0.00           H  
HETATM   32  H11 UNL     1      -0.663  -1.537  -0.247  1.00  0.00           H  
HETATM   33  H12 UNL     1      -0.924  -1.191   1.470  1.00  0.00           H  
HETATM   34  H13 UNL     1       1.406  -1.620   2.437  1.00  0.00           H  
HETATM   35  H14 UNL     1       3.484  -2.875   2.099  1.00  0.00           H  
HETATM   36  H15 UNL     1       6.646   0.083  -2.159  1.00  0.00           H  
HETATM   37  H16 UNL     1       2.872   1.467  -0.050  1.00  0.00           H  
HETATM   38  H17 UNL     1      -2.367   1.347   1.191  1.00  0.00           H  
HETATM   39  H18 UNL     1      -1.234   2.496   0.312  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   21   25
CONECT    3    4   26   27
CONECT    4    5    6   28
CONECT    5   29   30   31
CONECT    6    7   32   33
CONECT    7    8   21
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   11   12   12   20
CONECT   12   13   34
CONECT   13   14   14   35
CONECT   14   15   16
CONECT   16   17   20   20
CONECT   17   18   18   19
CONECT   19   36
CONECT   20   37
CONECT   21   38   39
END

HMDB0259078
     RDKit          3D
Tibric acid
 39 40  0  0  0  0  0  0  0  0999 V2000
   -3.5921    2.4307   -0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941    1.3047   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430   -0.0558   -0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752   -0.8936    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -2.3308    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626   -0.8174    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817    0.5126    0.3233 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474    0.9712    1.4075 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.9218    2.4179    1.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    0.9939    2.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047    0.0284    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -1.1927    1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -1.9000    1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -1.3879    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398   -2.3089    0.5974 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2136   -0.1559    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2797    0.4059   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8329    1.4654   -0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6874   -0.1297   -1.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349    0.5028    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    1.5166    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    2.9859   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222    2.0785   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103    3.1816   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    1.2636   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008   -0.6059   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3135    0.1346   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0742   -0.5465    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445   -2.9285    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585   -2.7853   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318   -2.3240    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629   -1.5375   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240   -1.1910    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -1.6203    2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843   -2.8749    2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6460    0.0832   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.4667   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666    1.3467    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    2.4957    0.3116 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  2  0
  7 21  1  0
 21  2  1  0
 20 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
 12 34  1  0
 13 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tibrate	Generator
2-Chloro-5-[(3,5-dimethylpiperidin-1-yl)sulfonyl]benzoate	HMDB
2-Chloro-5-[(3,5-dimethylpiperidin-1-yl)sulphonyl]benzoate	HMDB
2-Chloro-5-[(3,5-dimethylpiperidin-1-yl)sulphonyl]benzoic acid	HMDB

Chemical Formula

C₁₄H₁₈ClNO₄S

Average Molecular Weight

331.81

Monoisotopic Molecular Weight

331.0645069

IUPAC Name

2-chloro-5-[(3,5-dimethylpiperidin-1-yl)sulfonyl]benzoic acid

Traditional Name

2-chloro-5-(3,5-dimethylpiperidin-1-ylsulfonyl)benzoic acid

CAS Registry Number

Not Available

SMILES

CC1CC(C)CN(C1)S(=O)(=O)C1=CC(C(O)=O)=C(Cl)C=C1

InChI Identifier

InChI=1S/C14H18ClNO4S/c1-9-5-10(2)8-16(7-9)21(19,20)11-3-4-13(15)12(6-11)14(17)18/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,17,18)

InChI Key

IFXSWTIWFGIXQO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Halobenzoic acid
2-halobenzoic acid
Halobenzoic acid or derivatives
2-halobenzoic acid or derivatives
Benzoic acid or derivatives
Benzenesulfonyl group
Benzoic acid
Benzoyl
1-carboxy-2-haloaromatic compound
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Piperidine
Organosulfonic acid amide
Vinylogous halide
Sulfonyl
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	2.33	ALOGPS
logP	2.87	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	2.74	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.68 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	81.16 m³·mol⁻¹	ChemAxon
Polarizability	33.31 Å³	ChemAxon
Number of Rings	2	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]+	177.349	30932474
DeepCCS	[M-H]-	174.991	30932474
DeepCCS	[M-2H]-	209.07	30932474
DeepCCS	[M+Na]+	185.333	30932474
AllCCS	[M+H]+	172.2	32859911
AllCCS	[M+H-H2O]+	169.0	32859911
AllCCS	[M+NH4]+	175.0	32859911
AllCCS	[M+Na]+	175.9	32859911
AllCCS	[M-H]-	170.8	32859911
AllCCS	[M+Na-2H]-	171.0	32859911
AllCCS	[M+HCOO]-	171.3	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.	6.29 minutes	32390414
Predicted by Siyang on May 30, 2022	15.9534 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.84 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2350.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	444.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	185.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	227.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	224.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	725.9 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	766.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	83.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1225.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	513.6 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	1644.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	399.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	466.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	353.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	419.8 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	29.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tibric acid	CC1CC(C)CN(C1)S(=O)(=O)C1=CC(C(O)=O)=C(Cl)C=C1	3719.7	Standard polar	33892256
Tibric acid	CC1CC(C)CN(C1)S(=O)(=O)C1=CC(C(O)=O)=C(Cl)C=C1	2522.6	Standard non polar	33892256
Tibric acid	CC1CC(C)CN(C1)S(=O)(=O)C1=CC(C(O)=O)=C(Cl)C=C1	2563.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tibric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-03e9-9611000000-e8100c199d7408f55cbb	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tibric acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tibric acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tibric acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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

2283938

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tibric acid

METLIN ID

Not Available

PubChem Compound

3015892

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

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 Tibric acid (HMDB0259078)

MOL for HMDB0259078 (Tibric acid)

3D MOL for HMDB0259078 (Tibric acid)

3D SDF for HMDB0259078 (Tibric acid)

3D-SDF for HMDB0259078 (Tibric acid)

PDB for HMDB0259078 (Tibric acid)

3D PDB for HMDB0259078 (Tibric acid)

SMILES for HMDB0259078 (Tibric acid)

INCHI for HMDB0259078 (Tibric acid)

Structure for HMDB0259078 (Tibric acid)

3D Structure for HMDB0259078 (Tibric acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra