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Showing metabocard for 2-Methyl-5-nitroimidazol-1-ylacetic acid (HMDB0244289)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:27:24 UTC
Update Date2021-09-26 22:51:56 UTC
HMDB IDHMDB0244289
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Methyl-5-nitroimidazol-1-ylacetic acid
Description2-Methyl-5-nitroimidazol-1-ylacetic acid, also known as 1-acetic acid-2-methyl-5-nitroimidazole or 1-carboxymethylmetronidazole, belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review a small amount of articles have been published on 2-Methyl-5-nitroimidazol-1-ylacetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methyl-5-nitroimidazol-1-ylacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methyl-5-nitroimidazol-1-ylacetic 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 HMDB0244289 (2-Methyl-5-nitroimidazol-1-ylacetic acid)


  Mrv1652309102123272D          

 13 13  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    2.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  2  11   1  13  -1
M  END
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3D MOL for HMDB0244289 (2-Methyl-5-nitroimidazol-1-ylacetic acid)

HMDB0244289
     RDKit          3D
2-Methyl-5-nitroimidazol-1-ylacetic acid
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.0804   -1.4232    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -1.2411    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104   -1.9493    1.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716   -1.5001    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -0.4483    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972    0.3143    0.0448 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.6582    0.0541    0.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696    1.3303   -0.8688 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.1971   -0.3119   -0.1842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438    0.6495   -1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117    1.9024   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    2.8278   -1.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070    2.0795    0.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611   -0.4353   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317   -2.0775   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -1.9611    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305   -1.8342    1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641    0.2108   -1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    0.8301   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729    2.9833    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
 10 18  1  0
 10 19  1  0
 13 20  1  0
M  CHG  2   6   1   8  -1
M  END
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3D SDF for HMDB0244289 (2-Methyl-5-nitroimidazol-1-ylacetic acid)


  Mrv1652309102123272D          

 13 13  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    2.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  2  11   1  13  -1
M  END
> <DATABASE_ID>
HMDB0244289

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC=C(N1CC(O)=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N3O4/c1-4-7-2-5(9(12)13)8(4)3-6(10)11/h2H,3H2,1H3,(H,10,11)

> <INCHI_KEY>
RVEGZXNRNWUYKI-UHFFFAOYSA-N

> <FORMULA>
C6H7N3O4

> <MOLECULAR_WEIGHT>
185.139

> <EXACT_MASS>
185.043655717

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.800973458933742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetic acid

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-0.7306391904149238

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.112305996557335

> <JCHEM_PKA_STRONGEST_BASIC>
2.3384799580978926

> <JCHEM_POLAR_SURFACE_AREA>
98.26

> <JCHEM_REFRACTIVITY>
40.00860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-methyl-5-nitroimidazol-1-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0244289 (2-Methyl-5-nitroimidazol-1-ylacetic acid)

HMDB0244289
     RDKit          3D
2-Methyl-5-nitroimidazol-1-ylacetic acid
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.0804   -1.4232    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -1.2411    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104   -1.9493    1.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716   -1.5001    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -0.4483    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972    0.3143    0.0448 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.6582    0.0541    0.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696    1.3303   -0.8688 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.1971   -0.3119   -0.1842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438    0.6495   -1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117    1.9024   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    2.8278   -1.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070    2.0795    0.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611   -0.4353   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317   -2.0775   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -1.9611    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305   -1.8342    1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641    0.2108   -1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    0.8301   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729    2.9833    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
 10 18  1  0
 10 19  1  0
 13 20  1  0
M  CHG  2   6   1   8  -1
M  END
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PDB for HMDB0244289 (2-Methyl-5-nitroimidazol-1-ylacetic acid)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.971   3.157   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.436   3.633   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.826   4.188   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -0.615  -1.536   0.000  0.00  0.00           N+1
HETATM   12  O   UNK     0       0.011  -2.943   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.147  -1.375   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0244289 (2-Methyl-5-nitroimidazol-1-ylacetic acid)

COMPND    HMDB0244289
HETATM    1  C1  UNL     1      -2.080  -1.423   0.066  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.624  -1.241   0.379  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.110  -1.949   1.252  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.372  -1.500   1.263  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.425  -0.448   0.340  1.00  0.00           C  
HETATM    6  N2  UNL     1       2.597   0.314   0.045  1.00  0.00           N1+
HETATM    7  O1  UNL     1       3.658   0.054   0.624  1.00  0.00           O  
HETATM    8  O2  UNL     1       2.570   1.330  -0.869  1.00  0.00           O1-
HETATM    9  N3  UNL     1       0.197  -0.312  -0.184  1.00  0.00           N  
HETATM   10  C5  UNL     1      -0.244   0.649  -1.198  1.00  0.00           C  
HETATM   11  C6  UNL     1      -0.712   1.902  -0.589  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.123   2.828  -1.328  1.00  0.00           O  
HETATM   13  O4  UNL     1      -0.707   2.079   0.778  1.00  0.00           O  
HETATM   14  H1  UNL     1      -2.561  -0.435  -0.041  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.232  -2.077  -0.817  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.522  -1.961   0.947  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.231  -1.834   1.843  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.064   0.211  -1.814  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.583   0.830  -1.904  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.873   2.983   1.207  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    9
CONECT    3    4
CONECT    4    5    5   17
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    9   10
CONECT   10   11   18   19
CONECT   11   12   12   13
CONECT   13   20
END
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SMILES for HMDB0244289 (2-Methyl-5-nitroimidazol-1-ylacetic acid)

CC1=NC=C(N1CC(O)=O)[N+]([O-])=O
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INCHI for HMDB0244289 (2-Methyl-5-nitroimidazol-1-ylacetic acid)

InChI=1S/C6H7N3O4/c1-4-7-2-5(9(12)13)8(4)3-6(10)11/h2H,3H2,1H3,(H,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Methyl-5-nitroimidazol-1-ylacetateGenerator
1-Acetic acid-2-methyl-5-nitroimidazoleHMDB
1-CarboxymethylmetronidazoleHMDB
Metronidazole-1-acetic acidHMDB
Chemical FormulaC6H7N3O4
Average Molecular Weight185.139
Monoisotopic Molecular Weight185.043655717
IUPAC Name2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetic acid
Traditional Name(2-methyl-5-nitroimidazol-1-yl)acetic acid
CAS Registry NumberNot Available
SMILES
CC1=NC=C(N1CC(O)=O)[N+]([O-])=O
InChI Identifier
InChI=1S/C6H7N3O4/c1-4-7-2-5(9(12)13)8(4)3-6(10)11/h2H,3H2,1H3,(H,10,11)
InChI KeyRVEGZXNRNWUYKI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • 1,2,5-trisubstituted-imidazole
  • Imidazolyl carboxylic acid derivative
  • Nitroimidazole
  • Trisubstituted imidazole
  • Nitroaromatic compound
  • N-substituted imidazole
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Organic nitro compound
  • C-nitro compound
  • Carboxylic acid
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Organic oxoazanium
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxide
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organic zwitterion
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP-0.09ALOGPS
logP-0.73ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.11ChemAxon
pKa (Strongest Basic)2.34ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area98.26 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity40.01 m³·mol⁻¹ChemAxon
Polarizability15.8 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+139.12830932474
DeepCCS[M-H]-135.73530932474
DeepCCS[M-2H]-172.30530932474
DeepCCS[M+Na]+147.94430932474
AllCCS[M+H]+139.432859911
AllCCS[M+H-H2O]+135.432859911
AllCCS[M+NH4]+143.232859911
AllCCS[M+Na]+144.332859911
AllCCS[M-H]-134.432859911
AllCCS[M+Na-2H]-135.332859911
AllCCS[M+HCOO]-136.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.272 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.18 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1099.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid332.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid76.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid197.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid60.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid276.6 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 Acid355.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)305.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid697.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid189.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1100.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid235.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid201.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate610.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA226.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water349.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-5-nitroimidazol-1-ylacetic acidCC1=NC=C(N1CC(O)=O)[N+]([O-])=O2758.5Standard polar33892256
2-Methyl-5-nitroimidazol-1-ylacetic acidCC1=NC=C(N1CC(O)=O)[N+]([O-])=O1433.3Standard non polar33892256
2-Methyl-5-nitroimidazol-1-ylacetic acidCC1=NC=C(N1CC(O)=O)[N+]([O-])=O1797.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-5-nitroimidazol-1-ylacetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6x-9400000000-cd6572bca65aac02cfb02021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-5-nitroimidazol-1-ylacetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-5-nitroimidazol-1-ylacetic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-5-nitroimidazol-1-ylacetic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID103119
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound115249
PDB IDNot Available
ChEBI IDNot Available
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 ]