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Showing metabocard for 2-Iodohippuric acid (HMDB0245180)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:16:37 UTC
Update Date2021-09-26 22:53:30 UTC
HMDB IDHMDB0245180
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Iodohippuric acid
Description2-iodohippuric acid, also known as iodohippate or O-iodobenzoylglycine, belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. Based on a literature review a significant number of articles have been published on 2-iodohippuric acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-iodohippuric acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Iodohippuric 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245180 (2-Iodohippuric acid)


  Mrv1572004221605082D          

 14 14  0  0  0  0            999 V2000
    0.7145   -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
   -0.0000    0.0000    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    2.4750    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    3.3000    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
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  4  0  0  0
 11  9  2  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
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3D MOL for HMDB0245180 (2-Iodohippuric acid)

HMDB0245180
     RDKit          3D
2-Iodohippuric acid
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.0599    0.5460    1.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883    0.1118    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8164   -0.2474    0.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -0.0296   -0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    0.3779   -0.6424 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -0.4560   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206   -1.8035   -0.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560   -0.0344   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910    1.3169   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829    1.7251    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005    0.8152    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886   -0.5189    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812   -0.9187    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879   -2.9997    0.0051 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.4338    0.0460   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988   -1.0749   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.6046   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924   -2.2057    0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    2.0077   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233    2.7735    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7110    1.1884    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857   -1.2243    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  8  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  7 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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3D SDF for HMDB0245180 (2-Iodohippuric acid)


  Mrv1572004221605082D          

 14 14  0  0  0  0            999 V2000
    0.7145   -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
   -0.0000    0.0000    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    2.4750    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    3.3000    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
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  4  0  0  0
 11  9  2  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245180

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CN=C(O)C1=CC=CC=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)

> <INCHI_KEY>
CORFWQGVBFFZHF-UHFFFAOYSA-N

> <FORMULA>
C9H8INO3

> <MOLECULAR_WEIGHT>
305.071

> <EXACT_MASS>
304.95489

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
22.985133687628313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[hydroxy(2-iodophenyl)methylidene]amino}acetic acid

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.1670387061830194

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.13214061757071

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7624581020892642

> <JCHEM_PKA_STRONGEST_BASIC>
0.7951267804089716

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
60.0019

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[hydroxy(2-iodophenyl)methylidene]amino}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245180 (2-Iodohippuric acid)

HMDB0245180
     RDKit          3D
2-Iodohippuric acid
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.0599    0.5460    1.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883    0.1118    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8164   -0.2474    0.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -0.0296   -0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667    0.3779   -0.6424 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -0.4560   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206   -1.8035   -0.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560   -0.0344   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910    1.3169   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829    1.7251    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005    0.8152    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886   -0.5189    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812   -0.9187    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879   -2.9997    0.0051 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.4338    0.0460   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988   -1.0749   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.6046   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924   -2.2057    0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    2.0077   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233    2.7735    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7110    1.1884    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857   -1.2243    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  8  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  7 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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PDB for HMDB0245180 (2-Iodohippuric acid)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       1.334  -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      -0.000   0.000   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   4.620   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   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  I   UNK     0       1.334   3.850   0.000  0.00  0.00           I+0
HETATM   11  N   UNK     0      -1.334   3.850   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    7                                                       
CONECT    5    8   11                                                       
CONECT    6    3    7    9                                                  
CONECT    7    4    6   10                                                  
CONECT    8    5   12   13                                                  
CONECT    9    6   11   14                                                  
CONECT   10    7                                                            
CONECT   11    5    9                                                       
CONECT   12    8                                                            
CONECT   13    8                                                            
CONECT   14    9                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0245180 (2-Iodohippuric acid)

COMPND    HMDB0245180
HETATM    1  O1  UNL     1       3.060   0.546   1.394  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.488   0.112   0.300  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.816  -0.247   0.198  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.618  -0.030  -0.887  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.267   0.378  -0.642  1.00  0.00           N  
HETATM    6  C3  UNL     1       0.313  -0.456  -0.440  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.621  -1.804  -0.463  1.00  0.00           O  
HETATM    8  C4  UNL     1      -1.056  -0.034  -0.192  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.391   1.317  -0.165  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.683   1.725   0.069  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.701   0.815   0.285  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.389  -0.519   0.261  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.081  -0.919   0.025  1.00  0.00           C  
HETATM   14  I1  UNL     1      -1.688  -3.000   0.005  1.00  0.00           I  
HETATM   15  H1  UNL     1       5.434   0.046  -0.551  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.699  -1.075  -1.250  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.079   0.605  -1.690  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.992  -2.206   0.395  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.579   2.008  -0.336  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.923   2.774   0.087  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.711   1.188   0.467  1.00  0.00           H  
HETATM   22  H8  UNL     1      -4.186  -1.224   0.431  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5   16   17
CONECT    5    6    6
CONECT    6    7    8
CONECT    7   18
CONECT    8    9    9   13
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   12   21
CONECT   12   13   13   22
CONECT   13   14
END
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SMILES for HMDB0245180 (2-Iodohippuric acid)

OC(=O)CN=C(O)C1=CC=CC=C1I
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INCHI for HMDB0245180 (2-Iodohippuric acid)

InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(2-Iodobenzamido)acetic acidChEBI
Iodohippuric acidChEBI
N-(2-Iodobenzoyl)glycineChEBI
N-(O-Iodobenzoyl)glycineChEBI
O-IodobenzoylglycineChEBI
O-Iodohippuric acidChEBI
Ortho-iodobenzoylglycineChEBI
Ortho-iodohippuric acidChEBI
2-(2-Iodobenzamido)acetateGenerator
IodohippateGenerator
Iodohippic acidGenerator
O-IodohippateGenerator
O-Iodohippic acidGenerator
Ortho-iodohippateGenerator
Ortho-iodohippic acidGenerator
2-IodohippateGenerator
2-Iodohippic acidGenerator
I oihMeSH
IodobenzoylglycineMeSH
Sodium iodohippurateMeSH
O-Iodohippurate, sodiumMeSH
I-oihMeSH
ortho-IodohippurateMeSH
Iodohippurate, sodiumMeSH
radio-HippuranMeSH
ortho IodohippurateMeSH
I-hippuranMeSH
radio HippuranMeSH
RadioHippuranMeSH
Sodium O iodohippurateMeSH
Sodium O-iodohippurateMeSH
Acid, iodohippuricMeSH
I hippuranMeSH
OrthoiodohippurateMeSH
Chemical FormulaC9H8INO3
Average Molecular Weight305.071
Monoisotopic Molecular Weight304.95489
IUPAC Name2-{[hydroxy(2-iodophenyl)methylidene]amino}acetic acid
Traditional Name{[hydroxy(2-iodophenyl)methylidene]amino}acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CN=C(O)C1=CC=CC=C1I
InChI Identifier
InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
InChI KeyCORFWQGVBFFZHF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentHippuric acids
Alternative Parents
Substituents
  • Hippuric acid
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • 2-halobenzoic acid or derivatives
  • Halobenzoic acid or derivatives
  • Benzoyl
  • Halobenzene
  • Iodobenzene
  • Aryl halide
  • Aryl iodide
  • Vinylogous halide
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organohalogen compound
  • Organoiodide
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.05ALOGPS
logP2.17ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)2.76ChemAxon
pKa (Strongest Basic)0.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.89 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity60 m³·mol⁻¹ChemAxon
Polarizability22.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+145.5230932474
DeepCCS[M-H]-143.12530932474
DeepCCS[M-2H]-177.31530932474
DeepCCS[M+Na]+151.77130932474
AllCCS[M+H]+160.432859911
AllCCS[M+H-H2O]+156.932859911
AllCCS[M+NH4]+163.632859911
AllCCS[M+Na]+164.532859911
AllCCS[M-H]-150.232859911
AllCCS[M+Na-2H]-151.332859911
AllCCS[M+HCOO]-152.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.0878 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.72 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1073.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid316.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid101.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid190.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid84.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid323.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid418.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)124.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid731.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid310.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid992.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid249.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid276.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate436.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA222.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water159.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Iodohippuric acidOC(=O)CN=C(O)C1=CC=CC=C1I3161.1Standard polar33892256
2-Iodohippuric acidOC(=O)CN=C(O)C1=CC=CC=C1I2027.4Standard non polar33892256
2-Iodohippuric acidOC(=O)CN=C(O)C1=CC=CC=C1I2089.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Iodohippuric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-1090000000-f1b78734b89969bf596c2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Iodohippuric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Iodohippuric acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Iodohippuric acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Iodohippuric acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Iodohippuric acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Iodohippuric acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Iodohippuric acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iodohippuric acid 10V, Positive-QTOFsplash10-0a4i-2039000000-826a27e740a8fb3dc4d72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iodohippuric acid 20V, Positive-QTOFsplash10-0a4i-5092000000-d86aff062c5f4bde9b232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iodohippuric acid 40V, Positive-QTOFsplash10-00ai-9140000000-d7ed4674276ba1de23862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iodohippuric acid 10V, Negative-QTOFsplash10-0udi-0029000000-4583f3ce31e2b53bb5f72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iodohippuric acid 20V, Negative-QTOFsplash10-0udi-1369000000-0b5972a019f04382e4d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iodohippuric acid 40V, Negative-QTOFsplash10-0udi-9580000000-f1d1f1b641f79bbbbaed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iodohippuric acid 10V, Positive-QTOFsplash10-001i-0091000000-1124d22730dd57557d2b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iodohippuric acid 20V, Positive-QTOFsplash10-001i-0090000000-995b6a37b0782fca7f512021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iodohippuric acid 40V, Positive-QTOFsplash10-0ue9-2090000000-55e0b06a479805495e3a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iodohippuric acid 10V, Negative-QTOFsplash10-0zfr-0292000000-1ec8636c6a4f60b6365c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iodohippuric acid 20V, Negative-QTOFsplash10-004i-0900000000-0dba40d354fa6a5575e02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Iodohippuric acid 40V, Negative-QTOFsplash10-004i-0910000000-e9c0fbb302f1f979d0b52021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8295
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOrtho-iodohippurate
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID140408
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]