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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:21:23 UTC

Update Date

2022-11-23 21:48:33 UTC

HMDB ID

HMDB0249652

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carboxy-ptio

Description

Carboxy-ptio, also known as 1,3-dtcti or NOR 1, belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Based on a literature review a significant number of articles have been published on Carboxy-ptio. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carboxy-ptio is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carboxy-ptio 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

HMDB0249652
     RDKit          3D
carboxy-ptio
 37 38  0  0  0  0  0  0  0  0999 V2000
   -2.1787    1.7076    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584    0.2049    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044   -0.2411    1.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -0.1985    1.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -0.5070    2.3389 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0757   -0.1926   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777   -0.0764   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355   -0.3231   -1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -0.2005   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    0.1790   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    0.3237   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154    0.0899   -1.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2568    0.7121    1.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813    0.4333    0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    0.3039    0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -0.3132   -1.1135 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5866   -0.3487   -2.4239 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.2659   -0.4137   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363    0.2961   -1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -1.8946   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536    2.1001    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046    2.0883    0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526    2.0994   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610   -1.1311    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537   -0.3896    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215    0.5760    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -0.6238   -2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -0.4058   -2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2129    0.9927    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9997    0.7393    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072    0.5210    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426   -0.2404   -2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2088    0.3310   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760    1.3541   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -2.3012    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860   -2.4902   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6127   -2.0409   -0.9104 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
  4  6  1  0
  6  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
  6 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18  2  1  0
 15  7  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  8 27  1  0
  9 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 19 32  1  0
 19 33  1  0
 19 34  1  0
 20 35  1  0
 20 36  1  0
 20 37  1  0
M  CHG  2  16   1  17  -1
M  RAD  1   5   2
M  END


  Mrv1652309112108212D          

 20 21  0  0  0  0            999 V2000
    0.1624   -0.6244    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
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -5.9305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -5.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9403   -1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906   -1.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.6244    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  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  2 20  1  0  0  0  0
M  CHG  2   4   1  17  -1
M  RAD  1   7   2
M  END
> <DATABASE_ID>
HMDB0249652

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)N([O])C(C2=CC=C(C=C2)C(O)=O)=[N+]([O-])C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N2O4/c1-13(2)14(3,4)16(20)11(15(13)19)9-5-7-10(8-6-9)12(17)18/h5-8H,1-4H3,(H,17,18)

> <INCHI_KEY>
KWNDLWPKCDMGTN-UHFFFAOYSA-N

> <FORMULA>
C14H17N2O4

> <MOLECULAR_WEIGHT>
277.3

> <EXACT_MASS>
277.118832035

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.619607370230018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(4-carboxyphenyl)-4,4,5,5-tetramethyl-3-oxido-4,5-dihydro-1H-imidazol-3-ium-1-yl]oxidanyl

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
-1.1725758061384122

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.98883027416253

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7522750228961694

> <JCHEM_POLAR_SURFACE_AREA>
66.61

> <JCHEM_REFRACTIVITY>
74.48810000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-carboxyphenyl)-4,4,5,5-tetramethyl-3-oxidoimidazol-3-ium-1-yloxidanyl

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249652
     RDKit          3D
carboxy-ptio
 37 38  0  0  0  0  0  0  0  0999 V2000
   -2.1787    1.7076    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584    0.2049    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044   -0.2411    1.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -0.1985    1.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -0.5070    2.3389 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0757   -0.1926   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777   -0.0764   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355   -0.3231   -1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -0.2005   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    0.1790   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    0.3237   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154    0.0899   -1.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2568    0.7121    1.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813    0.4333    0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    0.3039    0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -0.3132   -1.1135 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5866   -0.3487   -2.4239 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.2659   -0.4137   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363    0.2961   -1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -1.8946   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536    2.1001    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046    2.0883    0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526    2.0994   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610   -1.1311    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537   -0.3896    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215    0.5760    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -0.6238   -2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -0.4058   -2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2129    0.9927    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9997    0.7393    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072    0.5210    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426   -0.2404   -2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2088    0.3310   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760    1.3541   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -2.3012    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860   -2.4902   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6127   -2.0409   -0.9104 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
  4  6  1  0
  6  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
  6 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18  2  1  0
 15  7  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  8 27  1  0
  9 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 19 32  1  0
 19 33  1  0
 19 34  1  0
 20 35  1  0
 20 36  1  0
 20 37  1  0
M  CHG  2  16   1  17  -1
M  RAD  1   5   2
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       0.303  -1.166   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.104  -4.680   0.000  0.00  0.00           N+1
HETATM    5  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.088  -3.215   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      -1.377  -2.739   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.057  -9.663   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.431 -11.070   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.589  -9.502   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.009  -5.926   0.000  0.00  0.00           O-1
HETATM   18  C   UNK     0       3.622  -2.082   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.089  -3.520   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.364  -1.166   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   20                                             
CONECT    3    2    4   18   19                                             
CONECT    4    3    5   17                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    4                                                            
CONECT   18    3                                                            
CONECT   19    3                                                            
CONECT   20    2                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0249652
HETATM    1  C1  UNL     1      -2.179   1.708   0.613  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.158   0.205   0.724  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.204  -0.241   1.696  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.818  -0.199   1.101  1.00  0.00           N  
HETATM    5  O1  UNL     1      -0.406  -0.507   2.339  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.076  -0.193  -0.119  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.378  -0.076  -0.165  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.136  -0.323  -1.293  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.507  -0.201  -1.315  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.198   0.179  -0.198  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.645   0.324  -0.167  1.00  0.00           C  
HETATM   12  O2  UNL     1       6.315   0.090  -1.219  1.00  0.00           O  
HETATM   13  O3  UNL     1       6.257   0.712   1.008  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.481   0.433   0.943  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.110   0.304   0.940  1.00  0.00           C  
HETATM   16  N2  UNL     1      -0.899  -0.313  -1.114  1.00  0.00           N1+
HETATM   17  O4  UNL     1      -0.587  -0.349  -2.424  1.00  0.00           O1-
HETATM   18  C12 UNL     1      -2.266  -0.414  -0.627  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.236   0.296  -1.541  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.582  -1.895  -0.552  1.00  0.00           C  
HETATM   21  H1  UNL     1      -1.854   2.100   1.618  1.00  0.00           H  
HETATM   22  H2  UNL     1      -3.205   2.088   0.468  1.00  0.00           H  
HETATM   23  H3  UNL     1      -1.453   2.099  -0.110  1.00  0.00           H  
HETATM   24  H4  UNL     1      -2.861  -1.131   2.239  1.00  0.00           H  
HETATM   25  H5  UNL     1      -4.154  -0.390   1.144  1.00  0.00           H  
HETATM   26  H6  UNL     1      -3.322   0.576   2.457  1.00  0.00           H  
HETATM   27  H7  UNL     1       1.669  -0.624  -2.195  1.00  0.00           H  
HETATM   28  H8  UNL     1       4.066  -0.406  -2.229  1.00  0.00           H  
HETATM   29  H9  UNL     1       7.213   0.993   1.068  1.00  0.00           H  
HETATM   30  H10 UNL     1       4.000   0.739   1.856  1.00  0.00           H  
HETATM   31  H11 UNL     1       1.607   0.521   1.868  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.243  -0.240  -2.504  1.00  0.00           H  
HETATM   33  H13 UNL     1      -4.209   0.331  -1.031  1.00  0.00           H  
HETATM   34  H14 UNL     1      -2.876   1.354  -1.638  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.498  -2.301   0.469  1.00  0.00           H  
HETATM   36  H16 UNL     1      -1.886  -2.490  -1.199  1.00  0.00           H  
HETATM   37  H17 UNL     1      -3.613  -2.041  -0.910  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4   18
CONECT    3   24   25   26
CONECT    4    5    6
CONECT    6    7   16   16
CONECT    7    8    8   15
CONECT    8    9   27
CONECT    9   10   10   28
CONECT   10   11   14
CONECT   11   12   12   13
CONECT   13   29
CONECT   14   15   15   30
CONECT   15   31
CONECT   16   17   18
CONECT   18   19   20
CONECT   19   32   33   34
CONECT   20   35   36   37
END

HMDB0249652
     RDKit          3D
carboxy-ptio
 37 38  0  0  0  0  0  0  0  0999 V2000
   -2.1787    1.7076    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584    0.2049    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044   -0.2411    1.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -0.1985    1.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -0.5070    2.3389 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0757   -0.1926   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777   -0.0764   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355   -0.3231   -1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -0.2005   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    0.1790   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    0.3237   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154    0.0899   -1.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2568    0.7121    1.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813    0.4333    0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    0.3039    0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -0.3132   -1.1135 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5866   -0.3487   -2.4239 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.2659   -0.4137   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363    0.2961   -1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -1.8946   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536    2.1001    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046    2.0883    0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526    2.0994   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610   -1.1311    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537   -0.3896    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215    0.5760    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -0.6238   -2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -0.4058   -2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2129    0.9927    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9997    0.7393    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072    0.5210    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426   -0.2404   -2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2088    0.3310   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760    1.3541   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -2.3012    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860   -2.4902   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6127   -2.0409   -0.9104 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
  4  6  1  0
  6  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
  6 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18  2  1  0
 15  7  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  8 27  1  0
  9 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 19 32  1  0
 19 33  1  0
 19 34  1  0
 20 35  1  0
 20 36  1  0
 20 37  1  0
M  CHG  2  16   1  17  -1
M  RAD  1   5   2
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,3-Dihydroxy-4,4,5,5-tetramethyl-2-(4-carboxyphenyl)tetrahydroimidazole	ChEBI
2-(4-Carboxyphenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide	ChEBI
1,3-DTCTI	HMDB
NOR 1	HMDB
CPTIO	HMDB

Chemical Formula

C₁₄H₁₇N₂O₄

Average Molecular Weight

277.3

Monoisotopic Molecular Weight

277.118832035

IUPAC Name

[2-(4-carboxyphenyl)-4,4,5,5-tetramethyl-3-oxido-4,5-dihydro-1H-imidazol-3-ium-1-yl]oxidanyl

Traditional Name

2-(4-carboxyphenyl)-4,4,5,5-tetramethyl-3-oxidoimidazol-3-ium-1-yloxidanyl

CAS Registry Number

Not Available

SMILES

CC1(C)N([O])C(C2=CC=C(C=C2)C(O)=O)=[N+]([O-])C1(C)C

InChI Identifier

InChI=1S/C14H17N2O4/c1-13(2)14(3,4)16(20)11(15(13)19)9-5-7-10(8-6-9)12(17)18/h5-8H,1-4H3,(H,17,18)

InChI Key

KWNDLWPKCDMGTN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids

Alternative Parents

Substituents

Benzoic acid
Benzoyl
2-imidazoline
Nitrone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Organooxygen compound
Organic zwitterion
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	0.77	ALOGPS
logP	-1.2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.61 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	74.49 m³·mol⁻¹	ChemAxon
Polarizability	28.62 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	165.57	30932474
DeepCCS	[M-H]-	161.743	30932474
DeepCCS	[M-2H]-	198.242	30932474
DeepCCS	[M+Na]+	174.375	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.4241 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.66 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1972.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	300.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	142.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	76.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	491.4 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	483.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	71.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	964.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	425.7 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	1395.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	313.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	348.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	235.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	139.5 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	17.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
carboxy-ptio	CC1(C)N([O])C(C2=CC=C(C=C2)C(O)=O)=[N+]([O-])C1(C)C	3351.3	Standard polar	33892256
carboxy-ptio	CC1(C)N([O])C(C2=CC=C(C=C2)C(O)=O)=[N+]([O-])C1(C)C	2028.9	Standard non polar	33892256
carboxy-ptio	CC1(C)N([O])C(C2=CC=C(C=C2)C(O)=O)=[N+]([O-])C1(C)C	2253.6	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 - Carboxy-ptio GC-MS (Non-derivatized) - 70eV, Positive	splash10-06rl-6790000000-a0f5ea53fc14b0b33c65	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxy-ptio GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxy-ptio GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxy-ptio GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

2015291

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2733503

PDB ID

Not Available

ChEBI ID

90702

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 Carboxy-ptio (HMDB0249652)

MOL for HMDB0249652 (Carboxy-ptio)

3D MOL for HMDB0249652 (Carboxy-ptio)

3D SDF for HMDB0249652 (Carboxy-ptio)

3D-SDF for HMDB0249652 (Carboxy-ptio)

PDB for HMDB0249652 (Carboxy-ptio)

3D PDB for HMDB0249652 (Carboxy-ptio)

SMILES for HMDB0249652 (Carboxy-ptio)

INCHI for HMDB0249652 (Carboxy-ptio)

Structure for HMDB0249652 (Carboxy-ptio)

3D Structure for HMDB0249652 (Carboxy-ptio)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

NMR Spectra