Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:14:44 UTC

Update Date

2021-09-26 23:06:50 UTC

HMDB ID

HMDB0253545

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Iopanoic acid

Description

Iopanoic acid, also known as telepaque or iopanoate, belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Based on a literature review very few articles have been published on Iopanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Iopanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Iopanoic 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

HMDB0253545
     RDKit          3D
Iopanoic acid
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.7409    1.0801    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132    0.6944   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    0.3188    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -0.0450   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560   -0.3988   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -1.6238   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687   -3.2629   -0.2224 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806   -1.8419    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -0.8265    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5300   -1.2132    1.1529 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953    0.4281    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536    1.4861    0.0678 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    0.6318   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    2.5731   -1.0907 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633   -0.6966    1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109   -0.8511    2.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -1.5883    0.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814    0.9222    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340    2.1822    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7249    0.5942    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601    1.4862   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871   -0.1783   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    1.2165    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576   -0.8716   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233    0.7959   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713   -2.8323    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436    1.7449   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497    2.0046    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405   -1.9290   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  8 26  1  0
 12 27  1  0
 12 28  1  0
 17 29  1  0
M  END


  Mrv0541 05271409282D          

 17 17  0  0  0  0            999 V2000
   -2.1434   -0.4125    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
   -0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
    0.7144    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
    0.7144   -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
    0.7144    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
   -0.7144   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 N   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
   -2.8578    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  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  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253545

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CC1=C(I)C(N)=C(I)C=C1I)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)

> <INCHI_KEY>
OIRFJRBSRORBCM-UHFFFAOYSA-N

> <FORMULA>
C11H12I3NO2

> <MOLECULAR_WEIGHT>
570.9319

> <EXACT_MASS>
570.800208893

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.914839525546824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.578601728785412

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.252301713431148

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.854922641229148

> <JCHEM_PKA_STRONGEST_BASIC>
1.7640419437609438

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
95.93

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iopanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253545
     RDKit          3D
Iopanoic acid
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.7409    1.0801    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132    0.6944   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    0.3188    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -0.0450   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560   -0.3988   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -1.6238   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687   -3.2629   -0.2224 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806   -1.8419    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -0.8265    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5300   -1.2132    1.1529 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953    0.4281    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536    1.4861    0.0678 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    0.6318   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    2.5731   -1.0907 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633   -0.6966    1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109   -0.8511    2.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -1.5883    0.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814    0.9222    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340    2.1822    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7249    0.5942    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601    1.4862   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871   -0.1783   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    1.2165    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576   -0.8716   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233    0.7959   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713   -2.8323    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436    1.7449   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497    2.0046    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405   -1.9290   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  8 26  1  0
 12 27  1  0
 12 28  1  0
 17 29  1  0
M  END

HEADER    PROTEIN                                 27-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-14         0                                  
HETATM    1  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   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  I   UNK     0       1.334   3.850   0.000  0.00  0.00           I+0
HETATM   13  I   UNK     0       4.001  -0.770   0.000  0.00  0.00           I+0
HETATM   14  I   UNK     0      -1.334  -0.770   0.000  0.00  0.00           I+0
HETATM   15  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    5                                                       
CONECT    3    5    6                                                       
CONECT    4    7    8                                                       
CONECT    5    2    3   11                                                  
CONECT    6    3    7    9                                                  
CONECT    7    4    6   12                                                  
CONECT    8    4   10   13                                                  
CONECT    9    6   10   14                                                  
CONECT   10    8    9   15                                                  
CONECT   11    5   16   17                                                  
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14    9                                                            
CONECT   15   10                                                            
CONECT   16   11                                                            
CONECT   17   11                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0253545
HETATM    1  C1  UNL     1      -3.741   1.080   0.399  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.713   0.694  -0.627  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.382   0.319   0.065  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.409  -0.045  -0.979  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.956  -0.399  -0.518  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.377  -1.624  -0.096  1.00  0.00           C  
HETATM    7  I1  UNL     1       0.069  -3.263  -0.222  1.00  0.00           I  
HETATM    8  C7  UNL     1       2.681  -1.842   0.377  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.597  -0.826   0.434  1.00  0.00           C  
HETATM   10  I2  UNL     1       5.530  -1.213   1.153  1.00  0.00           I  
HETATM   11  C9  UNL     1       3.195   0.428   0.009  1.00  0.00           C  
HETATM   12  N1  UNL     1       4.154   1.486   0.068  1.00  0.00           N  
HETATM   13  C10 UNL     1       1.919   0.632  -0.450  1.00  0.00           C  
HETATM   14  I3  UNL     1       1.358   2.573  -1.091  1.00  0.00           I  
HETATM   15  C11 UNL     1      -1.763  -0.697   1.058  1.00  0.00           C  
HETATM   16  O1  UNL     1      -1.211  -0.851   2.187  1.00  0.00           O  
HETATM   17  O2  UNL     1      -2.819  -1.588   0.776  1.00  0.00           O  
HETATM   18  H1  UNL     1      -3.381   0.922   1.440  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.934   2.182   0.251  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.725   0.594   0.254  1.00  0.00           H  
HETATM   21  H4  UNL     1      -2.460   1.486  -1.333  1.00  0.00           H  
HETATM   22  H5  UNL     1      -3.087  -0.178  -1.196  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.052   1.217   0.671  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.858  -0.872  -1.590  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.323   0.796  -1.730  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.971  -2.832   0.705  1.00  0.00           H  
HETATM   27  H10 UNL     1       4.744   1.745  -0.739  1.00  0.00           H  
HETATM   28  H11 UNL     1       4.250   2.005   0.957  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.940  -1.929  -0.168  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   15   23
CONECT    4    5   24   25
CONECT    5    6    6   13
CONECT    6    7    8
CONECT    8    9    9   26
CONECT    9   10   11
CONECT   11   12   13   13
CONECT   12   27   28
CONECT   13   14
CONECT   15   16   16   17
CONECT   17   29
END

HMDB0253545
     RDKit          3D
Iopanoic acid
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.7409    1.0801    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132    0.6944   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    0.3188    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -0.0450   -0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560   -0.3988   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -1.6238   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687   -3.2629   -0.2224 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806   -1.8419    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -0.8265    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5300   -1.2132    1.1529 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953    0.4281    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536    1.4861    0.0678 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    0.6318   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    2.5731   -1.0907 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633   -0.6966    1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109   -0.8511    2.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -1.5883    0.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814    0.9222    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340    2.1822    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7249    0.5942    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601    1.4862   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871   -0.1783   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    1.2165    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576   -0.8716   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233    0.7959   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713   -2.8323    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436    1.7449   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497    2.0046    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405   -1.9290   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
  3 15  1  0
 15 16  2  0
 15 17  1  0
 13  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  8 26  1  0
 12 27  1  0
 12 28  1  0
 17 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Telepaque	Kegg
Iopanoate	Generator
Cholevid	MeSH
Iopagnost	MeSH
Acid, iodopanoic	MeSH
Acid, iopanoic	MeSH
Iodopanoic acid	MeSH
Polognost	MeSH

Chemical Formula

C₁₁H₁₂I₃NO₂

Average Molecular Weight

570.9319

Monoisotopic Molecular Weight

570.800208893

IUPAC Name

2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid

Traditional Name

iopanoic acid

CAS Registry Number

Not Available

SMILES

CCC(CC1=C(I)C(N)=C(I)C=C1I)C(O)=O

InChI Identifier

InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)

InChI Key

OIRFJRBSRORBCM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Aniline or substituted anilines
Halobenzene
Iodobenzene
Aryl halide
Aryl iodide
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Amine
Organohalogen compound
Organoiodide
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:5951 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0253545)

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	3.93	ALOGPS
logP	4.58	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.85	ChemAxon
pKa (Strongest Basic)	1.76	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	95.93 m³·mol⁻¹	ChemAxon
Polarizability	36.91 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]+	184.27	30932474
DeepCCS	[M-H]-	181.912	30932474
DeepCCS	[M-2H]-	215.308	30932474
DeepCCS	[M+Na]+	190.66	30932474
AllCCS	[M+H]+	194.0	32859911
AllCCS	[M+H-H2O]+	192.0	32859911
AllCCS	[M+NH4]+	195.8	32859911
AllCCS	[M+Na]+	196.3	32859911
AllCCS	[M-H]-	194.6	32859911
AllCCS	[M+Na-2H]-	196.8	32859911
AllCCS	[M+HCOO]-	199.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Iopanoic acid	CCC(CC1=C(I)C(N)=C(I)C=C1I)C(O)=O	3973.3	Standard polar	33892256
Iopanoic acid	CCC(CC1=C(I)C(N)=C(I)C=C1I)C(O)=O	2572.8	Standard non polar	33892256
Iopanoic acid	CCC(CC1=C(I)C(N)=C(I)C=C1I)C(O)=O	2914.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Iopanoic acid,2TMS,isomer #1	CCC(CC1=C(I)C=C(I)C(N[Si](C)(C)C)=C1I)C(=O)O[Si](C)(C)C	2789.8	Semi standard non polar	33892256
Iopanoic acid,2TMS,isomer #1	CCC(CC1=C(I)C=C(I)C(N[Si](C)(C)C)=C1I)C(=O)O[Si](C)(C)C	2507.4	Standard non polar	33892256
Iopanoic acid,2TMS,isomer #1	CCC(CC1=C(I)C=C(I)C(N[Si](C)(C)C)=C1I)C(=O)O[Si](C)(C)C	2522.3	Standard polar	33892256
Iopanoic acid,2TMS,isomer #2	CCC(CC1=C(I)C=C(I)C(N([Si](C)(C)C)[Si](C)(C)C)=C1I)C(=O)O	2840.6	Semi standard non polar	33892256
Iopanoic acid,2TMS,isomer #2	CCC(CC1=C(I)C=C(I)C(N([Si](C)(C)C)[Si](C)(C)C)=C1I)C(=O)O	2620.6	Standard non polar	33892256
Iopanoic acid,2TMS,isomer #2	CCC(CC1=C(I)C=C(I)C(N([Si](C)(C)C)[Si](C)(C)C)=C1I)C(=O)O	2458.2	Standard polar	33892256
Iopanoic acid,3TMS,isomer #1	CCC(CC1=C(I)C=C(I)C(N([Si](C)(C)C)[Si](C)(C)C)=C1I)C(=O)O[Si](C)(C)C	2857.1	Semi standard non polar	33892256
Iopanoic acid,3TMS,isomer #1	CCC(CC1=C(I)C=C(I)C(N([Si](C)(C)C)[Si](C)(C)C)=C1I)C(=O)O[Si](C)(C)C	2640.9	Standard non polar	33892256
Iopanoic acid,3TMS,isomer #1	CCC(CC1=C(I)C=C(I)C(N([Si](C)(C)C)[Si](C)(C)C)=C1I)C(=O)O[Si](C)(C)C	2171.8	Standard polar	33892256
Iopanoic acid,2TBDMS,isomer #1	CCC(CC1=C(I)C=C(I)C(N[Si](C)(C)C(C)(C)C)=C1I)C(=O)O[Si](C)(C)C(C)(C)C	3282.8	Semi standard non polar	33892256
Iopanoic acid,2TBDMS,isomer #1	CCC(CC1=C(I)C=C(I)C(N[Si](C)(C)C(C)(C)C)=C1I)C(=O)O[Si](C)(C)C(C)(C)C	2981.0	Standard non polar	33892256
Iopanoic acid,2TBDMS,isomer #1	CCC(CC1=C(I)C=C(I)C(N[Si](C)(C)C(C)(C)C)=C1I)C(=O)O[Si](C)(C)C(C)(C)C	2725.1	Standard polar	33892256
Iopanoic acid,2TBDMS,isomer #2	CCC(CC1=C(I)C=C(I)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1I)C(=O)O	3215.2	Semi standard non polar	33892256
Iopanoic acid,2TBDMS,isomer #2	CCC(CC1=C(I)C=C(I)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1I)C(=O)O	3022.1	Standard non polar	33892256
Iopanoic acid,2TBDMS,isomer #2	CCC(CC1=C(I)C=C(I)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1I)C(=O)O	2654.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Iopanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iopanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iopanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iopanoic acid GC-MS (TBDMS_1_2) - 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 - Iopanoic acid LC-ESI-qTof , Positive-QTOF	splash10-00ds-3962000000-efe2d97d67314865c55c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iopanoic acid , positive-QTOF	splash10-000t-3793000000-ce2a377b439948086344	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iopanoic acid 15V, Negative-QTOF	splash10-004i-0900000000-1e8e674422aa4d820da7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Iopanoic acid 30V, Negative-QTOF	splash10-004i-0900000000-e813ecfee5ccaf4f0940	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopanoic acid 10V, Positive-QTOF	splash10-0fk9-1100090000-84fec3255f3f7149edd1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopanoic acid 20V, Positive-QTOF	splash10-0fb9-2000090000-459356787b04427df008	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopanoic acid 40V, Positive-QTOF	splash10-0a4i-9000110000-8d4a3b9c341e2e236829	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopanoic acid 10V, Negative-QTOF	splash10-014i-0000090000-600c27f4f5f489d0f060	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopanoic acid 20V, Negative-QTOF	splash10-00or-0001190000-b5409608ee5853802631	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopanoic acid 40V, Negative-QTOF	splash10-00l5-7004960000-12d47a8acb9cbfe9948a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopanoic acid 10V, Positive-QTOF	splash10-00di-0000090000-2f675929ccee431791c5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopanoic acid 20V, Positive-QTOF	splash10-00ai-0000590000-6ad277e251bf8e13ee74	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopanoic acid 40V, Positive-QTOF	splash10-001i-1001900000-f1a673b52cb3ef710e90	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopanoic acid 10V, Negative-QTOF	splash10-014i-0000090000-017d811df5f7dfbf00f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopanoic acid 20V, Negative-QTOF	splash10-00or-0000090000-a60e3d237ca3dc67c714	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iopanoic acid 40V, Negative-QTOF	splash10-002b-0609540000-995b50eabf39d9c96e74	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

DB08946

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3604

KEGG Compound ID

C08217

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Iopanoic acid

METLIN ID

Not Available

PubChem Compound

Not Available

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 Iopanoic acid (HMDB0253545)

MOL for HMDB0253545 (Iopanoic acid)

3D MOL for HMDB0253545 (Iopanoic acid)

3D SDF for HMDB0253545 (Iopanoic acid)

3D-SDF for HMDB0253545 (Iopanoic acid)

PDB for HMDB0253545 (Iopanoic acid)

3D PDB for HMDB0253545 (Iopanoic acid)

SMILES for HMDB0253545 (Iopanoic acid)

INCHI for HMDB0253545 (Iopanoic acid)

Structure for HMDB0253545 (Iopanoic acid)

3D Structure for HMDB0253545 (Iopanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra