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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:15:27 UTC

Update Date

2021-09-26 23:06:51 UTC

HMDB ID

HMDB0253556

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ioxitalamic acid

Description

Ioxitalamic acid, also known as acide ioxitalamique or ioxitalamate, belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring. Based on a literature review a small amount of articles have been published on Ioxitalamic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ioxitalamic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ioxitalamic 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

HMDB0253556
     RDKit          3D
Ioxitalamic acid
 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.6428    2.2071    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396    1.2905   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329    1.0406   -1.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.7196    0.5797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812   -0.1754    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323   -1.4445   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100   -2.0753   -0.5172 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.3390   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -3.6741   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4718   -4.5888   -0.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -3.9662   -2.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -1.8883   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210   -3.2683   -0.6635 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476   -0.6272    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183   -0.1819    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442   -1.0396    0.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    0.9846    0.9274 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    1.6463    1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5999    1.0601    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7348    1.8137    1.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    0.2487    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0937    2.1957    1.2663 I   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216    1.6886    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232    3.0791    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1492    2.6074   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8017    1.4259   -2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -3.4971   -2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899   -1.0440   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954    1.6945    2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180    2.7233    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    1.0405   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253    0.0352    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5481    2.3083    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  2  0
 21 22  1  0
 21  5  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
 11 27  1  0
 16 28  1  0
 18 29  1  0
 18 30  1  0
 19 31  1  0
 19 32  1  0
 20 33  1  0
M  END


  Mrv1652306031607162D          

 22 22  0  0  0  0            999 V2000
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    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
    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   -0.0000    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    0.7145    2.0625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16  2  1  4  0  0  0
 16 11  2  0  0  0  0
 17  4  2  0  0  0  0
 17 10  1  4  0  0  0
 18  3  1  0  0  0  0
 19  4  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253556

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)=NC1=C(I)C(C(O)=NCCO)=C(I)C(C(O)=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)

> <INCHI_KEY>
OLAOYPRJVHUHCF-UHFFFAOYSA-N

> <FORMULA>
C12H11I3N2O5

> <MOLECULAR_WEIGHT>
643.942

> <EXACT_MASS>
643.78021

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
41.93688825098448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2-hydroxyethyl)-C-hydroxycarbonimidoyl]-5-[(1-hydroxyethylidene)amino]-2,4,6-triiodobenzoic acid

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
3.227895681721764

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.459245420546499

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8715095631059406

> <JCHEM_PKA_STRONGEST_BASIC>
1.9130683171563758

> <JCHEM_POLAR_SURFACE_AREA>
122.71000000000002

> <JCHEM_REFRACTIVITY>
109.80890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ioxitalamic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253556
     RDKit          3D
Ioxitalamic acid
 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.6428    2.2071    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396    1.2905   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329    1.0406   -1.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.7196    0.5797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812   -0.1754    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323   -1.4445   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100   -2.0753   -0.5172 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.3390   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -3.6741   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4718   -4.5888   -0.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -3.9662   -2.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -1.8883   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210   -3.2683   -0.6635 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476   -0.6272    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183   -0.1819    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442   -1.0396    0.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    0.9846    0.9274 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    1.6463    1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5999    1.0601    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7348    1.8137    1.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    0.2487    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0937    2.1957    1.2663 I   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216    1.6886    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232    3.0791    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1492    2.6074   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8017    1.4259   -2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -3.4971   -2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899   -1.0440   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954    1.6945    2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180    2.7233    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    1.0405   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253    0.0352    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5481    2.3083    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  2  0
 21 22  1  0
 21  5  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
 11 27  1  0
 16 28  1  0
 18 29  1  0
 18 30  1  0
 19 31  1  0
 19 32  1  0
 20 33  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+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  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  I   UNK     0       1.334   3.850   0.000  0.00  0.00           I+0
HETATM   14  I   UNK     0       4.001  -0.770   0.000  0.00  0.00           I+0
HETATM   15  I   UNK     0      -1.334  -0.770   0.000  0.00  0.00           I+0
HETATM   16  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    3   16                                                       
CONECT    3    2   18                                                       
CONECT    4    1   17   19                                                  
CONECT    5    7    8   11                                                  
CONECT    6    7    9   12                                                  
CONECT    7    5    6   13                                                  
CONECT    8    5   10   14                                                  
CONECT    9    6   10   15                                                  
CONECT   10    8    9   17                                                  
CONECT   11    5   16   20                                                  
CONECT   12    6   21   22                                                  
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16    2   11                                                       
CONECT   17    4   10                                                       
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   12                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0253556
HETATM    1  C1  UNL     1      -4.643   2.207   0.011  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.540   1.291  -0.354  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.233   1.041  -1.679  1.00  0.00           O  
HETATM    4  N1  UNL     1      -2.858   0.720   0.580  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.781  -0.175   0.300  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.032  -1.444  -0.184  1.00  0.00           C  
HETATM    7  I1  UNL     1      -4.010  -2.075  -0.517  1.00  0.00           I  
HETATM    8  C5  UNL     1      -1.020  -2.339  -0.466  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.307  -3.674  -0.977  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.472  -4.589  -0.130  1.00  0.00           O  
HETATM   11  O3  UNL     1      -1.402  -3.966  -2.330  1.00  0.00           O  
HETATM   12  C7  UNL     1       0.271  -1.888  -0.234  1.00  0.00           C  
HETATM   13  I2  UNL     1       1.821  -3.268  -0.664  1.00  0.00           I  
HETATM   14  C8  UNL     1       0.548  -0.627   0.249  1.00  0.00           C  
HETATM   15  C9  UNL     1       1.918  -0.182   0.478  1.00  0.00           C  
HETATM   16  O4  UNL     1       2.944  -1.040   0.202  1.00  0.00           O  
HETATM   17  N2  UNL     1       2.140   0.985   0.927  1.00  0.00           N  
HETATM   18  C10 UNL     1       3.349   1.646   1.232  1.00  0.00           C  
HETATM   19  C11 UNL     1       4.600   1.060   0.663  1.00  0.00           C  
HETATM   20  O5  UNL     1       5.735   1.814   1.038  1.00  0.00           O  
HETATM   21  C12 UNL     1      -0.489   0.249   0.523  1.00  0.00           C  
HETATM   22  I3  UNL     1      -0.094   2.196   1.266  1.00  0.00           I  
HETATM   23  H1  UNL     1      -5.422   1.689   0.631  1.00  0.00           H  
HETATM   24  H2  UNL     1      -4.223   3.079   0.569  1.00  0.00           H  
HETATM   25  H3  UNL     1      -5.149   2.607  -0.891  1.00  0.00           H  
HETATM   26  H4  UNL     1      -3.802   1.426  -2.414  1.00  0.00           H  
HETATM   27  H5  UNL     1      -2.156  -3.497  -2.852  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.490  -1.044  -0.651  1.00  0.00           H  
HETATM   29  H7  UNL     1       3.495   1.694   2.346  1.00  0.00           H  
HETATM   30  H8  UNL     1       3.318   2.723   0.881  1.00  0.00           H  
HETATM   31  H9  UNL     1       4.630   1.041  -0.444  1.00  0.00           H  
HETATM   32  H10 UNL     1       4.825   0.035   1.013  1.00  0.00           H  
HETATM   33  H11 UNL     1       5.548   2.308   1.878  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4    4
CONECT    3   26
CONECT    4    5
CONECT    5    6    6   21
CONECT    6    7    8
CONECT    8    9   12   12
CONECT    9   10   10   11
CONECT   11   27
CONECT   12   13   14
CONECT   14   15   21   21
CONECT   15   16   17   17
CONECT   16   28
CONECT   17   18
CONECT   18   19   29   30
CONECT   19   20   31   32
CONECT   20   33
CONECT   21   22
END

HMDB0253556
     RDKit          3D
Ioxitalamic acid
 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.6428    2.2071    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396    1.2905   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329    1.0406   -1.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.7196    0.5797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812   -0.1754    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323   -1.4445   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100   -2.0753   -0.5172 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.3390   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -3.6741   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4718   -4.5888   -0.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -3.9662   -2.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -1.8883   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210   -3.2683   -0.6635 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476   -0.6272    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183   -0.1819    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442   -1.0396    0.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    0.9846    0.9274 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    1.6463    1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5999    1.0601    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7348    1.8137    1.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    0.2487    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0937    2.1957    1.2663 I   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216    1.6886    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232    3.0791    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1492    2.6074   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8017    1.4259   -2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -3.4971   -2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899   -1.0440   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954    1.6945    2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180    2.7233    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    1.0405   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253    0.0352    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5481    2.3083    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  2  0
 21 22  1  0
 21  5  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
 11 27  1  0
 16 28  1  0
 18 29  1  0
 18 30  1  0
 19 31  1  0
 19 32  1  0
 20 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Acetamido-2,4,6-triiodo-N-(2-hydroxyethyl)-isophthalamic acid	ChEBI
Acide ioxitalamique	ChEBI
Acido ioxitalamico	ChEBI
Acidum ioxitalamicum	ChEBI
5-Acetamido-2,4,6-triiodo-N-(2-hydroxyethyl)-isophthalamate	Generator
Ioxitalamate	Generator
Ioxitalamic acid	ChEBI
Iooxitalamate	Generator
Vasobrix	MeSH
Sodium ioxithalamate	MeSH
Telebrix	MeSH
Ioxitalamic acid, sodium salt	MeSH
Agelix	MeSH
Telebrix 38	MeSH
5-acetamido-N-(2- Hydroxyethyl)-2,4,6-triiodoisophthalamic acid	MeSH
Ioxithalamate	MeSH

Chemical Formula

C₁₂H₁₁I₃N₂O₅

Average Molecular Weight

643.942

Monoisotopic Molecular Weight

643.78021

IUPAC Name

3-[(2-hydroxyethyl)-C-hydroxycarbonimidoyl]-5-[(1-hydroxyethylidene)amino]-2,4,6-triiodobenzoic acid

Traditional Name

ioxitalamic acid

CAS Registry Number

Not Available

SMILES

CC(O)=NC1=C(I)C(C(O)=NCCO)=C(I)C(C(O)=O)=C1I

InChI Identifier

InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)

InChI Key

OLAOYPRJVHUHCF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Halobenzoic acids

Alternative Parents

Substituents

Halobenzoic acid
4-halobenzoic acid
2-halobenzoic acid
4-halobenzoic acid or derivatives
2-halobenzoic acid or derivatives
Benzoic acid
Benzoyl
1-carboxy-2-haloaromatic compound
Halobenzene
Iodobenzene
Aryl halide
Aryl iodide
Vinylogous halide
Alkanolamine
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Organohalogen compound
Organoiodide
Organonitrogen compound
Organooxygen compound
Primary alcohol
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organoiodine compound (CHEBI:83517 )
dicarboxylic acid monoamide (CHEBI:83517 )
acetamides (CHEBI:83517 )
benzoic acids (CHEBI:83517 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.64	ALOGPS
logP	3.23	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.87	ChemAxon
pKa (Strongest Basic)	1.91	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	122.71 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.81 m³·mol⁻¹	ChemAxon
Polarizability	41.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	191.257	30932474
DeepCCS	[M-H]-	188.412	30932474
DeepCCS	[M-2H]-	223.315	30932474
DeepCCS	[M+Na]+	199.368	30932474
AllCCS	[M+H]+	197.8	32859911
AllCCS	[M+H-H2O]+	196.5	32859911
AllCCS	[M+NH4]+	199.0	32859911
AllCCS	[M+Na]+	199.4	32859911
AllCCS	[M-H]-	200.3	32859911
AllCCS	[M+Na-2H]-	202.3	32859911
AllCCS	[M+HCOO]-	204.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ioxitalamic acid	CC(O)=NC1=C(I)C(C(O)=NCCO)=C(I)C(C(O)=O)=C1I	4553.9	Standard polar	33892256
Ioxitalamic acid	CC(O)=NC1=C(I)C(C(O)=NCCO)=C(I)C(C(O)=O)=C1I	3087.4	Standard non polar	33892256
Ioxitalamic acid	CC(O)=NC1=C(I)C(C(O)=NCCO)=C(I)C(C(O)=O)=C1I	3681.8	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 - Ioxitalamic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00o4-1000092000-4d0bfcc42ab57d505f4b	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxitalamic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxitalamic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxitalamic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxitalamic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxitalamic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxitalamic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxitalamic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxitalamic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxitalamic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxitalamic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxitalamic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxitalamic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxitalamic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxitalamic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxitalamic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxitalamic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxitalamic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxitalamic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxitalamic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxitalamic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxitalamic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxitalamic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxitalamic acid GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ioxitalamic acid GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ioxitalamic acid LC-ESI-ITFT , positive-QTOF	splash10-001i-0000290000-bea113afa507d4f83832	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ioxitalamic acid LC-ESI-ITFT , positive-QTOF	splash10-0560-0030892000-be529b9a08f8ec10951a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ioxitalamic acid LC-ESI-ITFT , positive-QTOF	splash10-0udi-0069500000-5cf1940320c530eb1e63	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ioxitalamic acid LC-ESI-ITFT , positive-QTOF	splash10-0udi-0019000000-95d4fdffc3e831a916f0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ioxitalamic acid LC-ESI-ITFT , positive-QTOF	splash10-0udi-0279000000-d3d29cce5fe216a78e8c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ioxitalamic acid LC-ESI-ITFT , positive-QTOF	splash10-0kmj-0592000000-c952e97f08d9e00a87c7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ioxitalamic acid LC-ESI-ITFT , positive-QTOF	splash10-0a59-2940000000-1cba0b7e9f97e41f9238	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ioxitalamic acid LC-ESI-ITFT , positive-QTOF	splash10-0560-0030971000-6f60254e136f17e3c7b3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ioxitalamic acid LC-ESI-ITFT , positive-QTOF	splash10-0udi-0069600000-97414d2d7897ddd2088d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ioxitalamic acid LC-ESI-ITFT , positive-QTOF	splash10-0udi-0019000000-afc026d3c384eece14d6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ioxitalamic acid LC-ESI-ITFT , positive-QTOF	splash10-0udi-0279000000-a9562bb10633969544f8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ioxitalamic acid LC-ESI-ITFT , positive-QTOF	splash10-0zn9-0693000000-c7be2a986262c009581b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ioxitalamic acid LC-ESI-ITFT , positive-QTOF	splash10-0a59-2960000000-f8600c7dcbad916b1faf	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ioxitalamic acid LC-ESI-ITFT , positive-QTOF	splash10-001i-0000290000-d74c380fe3cfa9ff6047	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ioxitalamic acid 35V, Positive-QTOF	splash10-001i-0000290000-d505d6277b2b58a41c37	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ioxitalamic acid 15V, Positive-QTOF	splash10-0560-0030892000-be529b9a08f8ec10951a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ioxitalamic acid 45V, Positive-QTOF	splash10-0udi-0019000000-406a3448f9a9652df1b7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ioxitalamic acid 30V, Positive-QTOF	splash10-0udi-0069500000-5cf1940320c530eb1e63	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ioxitalamic acid 45V, Positive-QTOF	splash10-0udi-0019000000-afc026d3c384eece14d6	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioxitalamic acid 10V, Positive-QTOF	splash10-0f96-1000039000-6b3627022bf3f39cd930	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioxitalamic acid 20V, Positive-QTOF	splash10-0inc-5000069000-aa0ffaabbe76434e8808	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioxitalamic acid 40V, Positive-QTOF	splash10-001c-4000090000-90311b76973f8d3690ca	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioxitalamic acid 10V, Negative-QTOF	splash10-0007-2000097000-e33fe1f04ce368a85256	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioxitalamic acid 20V, Negative-QTOF	splash10-0kml-7000169000-e7f0b52fafb938dfc09c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ioxitalamic acid 40V, Negative-QTOF	splash10-052f-9000030000-db0fb6341a4b881daedf	2017-07-26	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

DB13444

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31782

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ioxitalamic_acid

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

83517

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 Ioxitalamic acid (HMDB0253556)

MOL for HMDB0253556 (Ioxitalamic acid)

3D MOL for HMDB0253556 (Ioxitalamic acid)

3D SDF for HMDB0253556 (Ioxitalamic acid)

3D-SDF for HMDB0253556 (Ioxitalamic acid)

PDB for HMDB0253556 (Ioxitalamic acid)

3D PDB for HMDB0253556 (Ioxitalamic acid)

SMILES for HMDB0253556 (Ioxitalamic acid)

INCHI for HMDB0253556 (Ioxitalamic acid)

Structure for HMDB0253556 (Ioxitalamic acid)

3D Structure for HMDB0253556 (Ioxitalamic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra