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Showing metabocard for (4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid (HMDB0255617)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:23:54 UTC
Update Date2021-09-26 23:10:36 UTC
HMDB IDHMDB0255617
Secondary Accession NumbersNone
Metabolite Identification
Common Name(4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid
Description(4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid, also known as 4-hydroxy-3-iodo-5-nitro-benzeneacetate or nip-hapten, belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms. Based on a literature review a significant number of articles have been published on (4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (4-hydroxy-3-iodo-5-nitrophenyl)acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (4-Hydroxy-3-iodo-5-nitrophenyl)acetic 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 HMDB0255617 ((4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid)


  Mrv1652309112117242D          

 15 15  0  0  0  0            999 V2000
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    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
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  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
   -0.7145   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
Download

3D MOL for HMDB0255617 ((4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid)

HMDB0255617
     RDKit          3D
(4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid
 21 21  0  0  0  0  0  0  0  0999 V2000
    2.9286   -0.3412   -1.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854   -0.1221   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    0.7501    0.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -0.8209    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344   -0.3301    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452    1.0003    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477    1.4100    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    3.4363    0.9834 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543    0.6053   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454    1.1155   -0.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539   -0.7055   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836   -1.5485   -0.8235 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.5172   -2.5205   -1.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039   -1.2691   -0.4433 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.3437   -1.1626   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    1.7664   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113   -1.8933    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -0.9029    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323    1.6306    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731    2.1043    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661   -2.2020   -0.4345 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  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  2  0
 15  5  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
 10 20  1  0
 15 21  1  0
M  CHG  2  12   1  14  -1
M  END
Download

3D SDF for HMDB0255617 ((4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid)


  Mrv1652309112117242D          

 15 15  0  0  0  0            999 V2000
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    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
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  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
   -0.7145   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_ID>
HMDB0255617

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H6INO5/c9-5-1-4(3-7(11)12)2-6(8(5)13)10(14)15/h1-2,13H,3H2,(H,11,12)

> <INCHI_KEY>
KPWFDZXSCIFGNO-UHFFFAOYSA-N

> <FORMULA>
C8H6INO5

> <MOLECULAR_WEIGHT>
323.042

> <EXACT_MASS>
322.92907

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
22.608349521873464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxy-3-iodo-5-nitrophenyl)acetic acid

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.1763574513333332

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.570545696133983

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.364413482894143

> <JCHEM_PKA_STRONGEST_BASIC>
-7.385592971320713

> <JCHEM_POLAR_SURFACE_AREA>
100.67

> <JCHEM_REFRACTIVITY>
59.029500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nip-hapten

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0255617 ((4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid)

HMDB0255617
     RDKit          3D
(4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid
 21 21  0  0  0  0  0  0  0  0999 V2000
    2.9286   -0.3412   -1.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854   -0.1221   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    0.7501    0.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -0.8209    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344   -0.3301    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452    1.0003    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477    1.4100    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    3.4363    0.9834 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543    0.6053   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454    1.1155   -0.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539   -0.7055   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836   -1.5485   -0.8235 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.5172   -2.5205   -1.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039   -1.2691   -0.4433 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.3437   -1.1626   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    1.7664   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113   -1.8933    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -0.9029    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323    1.6306    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731    2.1043    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661   -2.2020   -0.4345 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  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  2  0
 15  5  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
 10 20  1  0
 15 21  1  0
M  CHG  2  12   1  14  -1
M  END
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PDB for HMDB0255617 ((4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid)

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       2.667   1.540   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  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+1
HETATM    8  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   11  I   UNK     0      -1.334  -0.770   0.000  0.00  0.00           I+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5                                                            
CONECT   11    4                                                            
CONECT   12    2   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0255617 ((4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid)

COMPND    HMDB0255617
HETATM    1  O1  UNL     1       2.929  -0.341  -1.584  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.985  -0.122  -0.335  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.955   0.750   0.131  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.004  -0.821   0.530  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.634  -0.330   0.319  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.345   1.000   0.654  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.948   1.410   0.473  1.00  0.00           C  
HETATM    8  I1  UNL     1      -1.347   3.436   0.983  1.00  0.00           I  
HETATM    9  C6  UNL     1      -1.954   0.605  -0.008  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.245   1.115  -0.159  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.654  -0.706  -0.333  1.00  0.00           C  
HETATM   12  N1  UNL     1      -2.684  -1.549  -0.823  1.00  0.00           N1+
HETATM   13  O4  UNL     1      -2.517  -2.520  -1.575  1.00  0.00           O  
HETATM   14  O5  UNL     1      -4.004  -1.269  -0.443  1.00  0.00           O1-
HETATM   15  C8  UNL     1      -0.344  -1.163  -0.163  1.00  0.00           C  
HETATM   16  H1  UNL     1       3.904   1.766  -0.040  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.011  -1.893   0.106  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.335  -0.903   1.564  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.132   1.631   1.039  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.373   2.104   0.099  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.166  -2.202  -0.435  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5   17   18
CONECT    5    6    6   15
CONECT    6    7   19
CONECT    7    8    9    9
CONECT    9   10   11
CONECT   10   20
CONECT   11   12   15   15
CONECT   12   13   13   14
CONECT   15   21
END
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SMILES for HMDB0255617 ((4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid)

OC(=O)CC1=CC(=C(O)C(I)=C1)[N+]([O-])=O
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INCHI for HMDB0255617 ((4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid)

InChI=1S/C8H6INO5/c9-5-1-4(3-7(11)12)2-6(8(5)13)10(14)15/h1-2,13H,3H2,(H,11,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(4-Hydroxy-5-iodo-3-nitrophenyl)acetic acidChEBI
2-(4-Hydroxy-3-iodo-5-nitrophenyl)acetic acidChEBI
4-Hydroxy-3-iodo-5-nitro-benzeneacetic acidChEBI
4-Hydroxy-3-iodo-5-nitrobenzeneacetic acidChEBI
Nip-haptenChEBI
Nitrohydroxyiodophenylacetic acidChEBI
(4-Hydroxy-5-iodo-3-nitrophenyl)acetateGenerator
2-(4-Hydroxy-3-iodo-5-nitrophenyl)acetateGenerator
4-Hydroxy-3-iodo-5-nitro-benzeneacetateGenerator
4-Hydroxy-3-iodo-5-nitrobenzeneacetateGenerator
NitrohydroxyiodophenylacetateGenerator
(4-Hydroxy-3-iodo-5-nitrophenyl)acetateGenerator
(4-Hydroxy-3-iodo-5-nitrophenyl)acetylHMDB
(4-Hydroxy-5-iodo-3-nitrophenyl)acetylHMDB
5 Iodo 4 hydroxy 3 nitrophenacetylHMDB
5-Iodo-4-hydroxy-3-nitrophenacetylHMDB
Acetyl hapten, nipHMDB
Hapten, nip acetylHMDB
HydroxyiodonitrophenylacetateHMDB
NIP acetyl haptenHMDB
NIP haptenHMDB
Chemical FormulaC8H6INO5
Average Molecular Weight323.042
Monoisotopic Molecular Weight322.92907
IUPAC Name2-(4-hydroxy-3-iodo-5-nitrophenyl)acetic acid
Traditional Namenip-hapten
CAS Registry NumberNot Available
SMILES
OC(=O)CC1=CC(=C(O)C(I)=C1)[N+]([O-])=O
InChI Identifier
InChI=1S/C8H6INO5/c9-5-1-4(3-7(11)12)2-6(8(5)13)10(14)15/h1-2,13H,3H2,(H,11,12)
InChI KeyKPWFDZXSCIFGNO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassNitrophenols
Direct ParentNitrophenols
Alternative Parents
Substituents
  • Nitrophenol
  • Nitrobenzene
  • Nitroaromatic compound
  • 2-halophenol
  • 2-iodophenol
  • Halobenzene
  • Iodobenzene
  • Aryl halide
  • Aryl iodide
  • Monocyclic benzene moiety
  • Organic nitro compound
  • C-nitro compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic 1,3-dipolar compound
  • Monocarboxylic acid or derivatives
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organohalogen compound
  • Organic nitrogen compound
  • Organoiodide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP2.76ALOGPS
logP2.18ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)2.36ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.67 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity59.03 m³·mol⁻¹ChemAxon
Polarizability22.61 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]+149.71330932474
DeepCCS[M-H]-146.45330932474
DeepCCS[M-2H]-181.93230932474
DeepCCS[M+Na]+158.16530932474
AllCCS[M+H]+161.832859911
AllCCS[M+H-H2O]+158.432859911
AllCCS[M+NH4]+165.032859911
AllCCS[M+Na]+165.932859911
AllCCS[M-H]-146.132859911
AllCCS[M+Na-2H]-146.832859911
AllCCS[M+HCOO]-147.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202211.5654 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.17 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1433.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid368.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid113.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid212.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid79.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid466.8 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 Acid486.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)378.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid853.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid415.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1217.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid300.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid350.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate608.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA362.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water311.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(4-Hydroxy-3-iodo-5-nitrophenyl)acetic acidOC(=O)CC1=CC(=C(O)C(I)=C1)[N+]([O-])=O2939.9Standard polar33892256
(4-Hydroxy-3-iodo-5-nitrophenyl)acetic acidOC(=O)CC1=CC(=C(O)C(I)=C1)[N+]([O-])=O1898.1Standard non polar33892256
(4-Hydroxy-3-iodo-5-nitrophenyl)acetic acidOC(=O)CC1=CC(=C(O)C(I)=C1)[N+]([O-])=O2133.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-1191000000-347e59ae34abf145e13a2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-Hydroxy-3-iodo-5-nitrophenyl)acetic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart 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 ID16596
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17553
PDB IDNot Available
ChEBI ID53798
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 ]