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Showing metabocard for 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole (HMDB0246690)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:42:30 UTC
Update Date2021-09-26 22:55:55 UTC
HMDB IDHMDB0246690
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole
Description1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole, also known as 2-(hydroxymethyl)-5-nitro-1H-imidazole-1-ethanol or 2-hydroxymethylmetronidazole, belongs to the class of organic compounds known as nitroimidazoles. Nitroimidazoles are compounds containing an imidazole ring which bears a nitro group. Based on a literature review very few articles have been published on 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(2-hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole 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 HMDB0246690 (1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole)


  Mrv1652309112101422D          

 13 13  0  0  0  0            999 V2000
    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
    0.5678    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
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   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
   -0.3297   -0.8227    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  5  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  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 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
Download

3D MOL for HMDB0246690 (1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole)

HMDB0246690
     RDKit          3D
1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole
 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.9213    3.1369    1.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635    1.9790    1.0626 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.6499    1.0493    1.0559 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.3505    1.6131    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392    2.5041    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    1.7647    0.2293 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905    0.4990    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2162   -0.6536   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -1.3498    0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    0.3958    0.2828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -0.8211    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -0.9775   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521   -2.1784   -1.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    3.5536    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   -0.2723   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -1.3654   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773   -2.3107    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -1.7273    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044   -0.9349    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733   -1.0747   -2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675   -0.1724   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896   -2.6572   -0.3406 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10  4  1  0
  5 14  1  0
  8 15  1  0
  8 16  1  0
  9 17  1  0
 11 18  1  0
 11 19  1  0
 12 20  1  0
 12 21  1  0
 13 22  1  0
M  CHG  2   2   1   3  -1
M  END
Download

3D SDF for HMDB0246690 (1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole)


  Mrv1652309112101422D          

 13 13  0  0  0  0            999 V2000
    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
    0.5678    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
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   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
   -0.3297   -0.8227    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  5  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  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 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>
HMDB0246690

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCN1C(CO)=NC=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O4/c10-2-1-8-5(4-11)7-3-6(8)9(12)13/h3,10-11H,1-2,4H2

> <INCHI_KEY>
AEHPOYAOLCAMIU-UHFFFAOYSA-N

> <FORMULA>
C6H9N3O4

> <MOLECULAR_WEIGHT>
187.155

> <EXACT_MASS>
187.059305782

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.810643040713224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(hydroxymethyl)-5-nitro-1H-imidazol-1-yl]ethan-1-ol

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-1.2765582706666667

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.432117187751068

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.788236901911379

> <JCHEM_PKA_STRONGEST_BASIC>
0.9934358810810893

> <JCHEM_POLAR_SURFACE_AREA>
101.42

> <JCHEM_REFRACTIVITY>
41.9185

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxymetronidazole

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246690 (1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole)

HMDB0246690
     RDKit          3D
1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole
 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.9213    3.1369    1.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635    1.9790    1.0626 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.6499    1.0493    1.0559 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.3505    1.6131    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392    2.5041    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    1.7647    0.2293 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905    0.4990    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2162   -0.6536   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -1.3498    0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    0.3958    0.2828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -0.8211    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -0.9775   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521   -2.1784   -1.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    3.5536    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   -0.2723   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -1.3654   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773   -2.3107    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -1.7273    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044   -0.9349    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733   -1.0747   -2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675   -0.1724   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896   -2.6572   -0.3406 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10  4  1  0
  5 14  1  0
  8 15  1  0
  8 16  1  0
  9 17  1  0
 11 18  1  0
 11 19  1  0
 12 20  1  0
 12 21  1  0
 13 22  1  0
M  CHG  2   2   1   3  -1
M  END
Download

PDB for HMDB0246690 (1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole)

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       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.971   3.157   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.436   3.633   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      -2.147  -1.375   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.011  -2.943   0.000  0.00  0.00           O-1
CONECT    1    2    5                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    2   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 HMDB0246690 (1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole)

COMPND    HMDB0246690
HETATM    1  O1  UNL     1      -1.921   3.137   1.406  1.00  0.00           O  
HETATM    2  N1  UNL     1      -1.664   1.979   1.063  1.00  0.00           N1+
HETATM    3  O2  UNL     1      -2.650   1.049   1.056  1.00  0.00           O1-
HETATM    4  C1  UNL     1      -0.351   1.613   0.676  1.00  0.00           C  
HETATM    5  C2  UNL     1       0.739   2.504   0.647  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.773   1.765   0.229  1.00  0.00           N  
HETATM    7  C3  UNL     1       1.391   0.499   0.006  1.00  0.00           C  
HETATM    8  C4  UNL     1       2.216  -0.654  -0.466  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.780  -1.350   0.607  1.00  0.00           O  
HETATM   10  N3  UNL     1       0.064   0.396   0.283  1.00  0.00           N  
HETATM   11  C5  UNL     1      -0.713  -0.821   0.159  1.00  0.00           C  
HETATM   12  C6  UNL     1      -1.340  -0.978  -1.203  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.052  -2.178  -1.187  1.00  0.00           O  
HETATM   14  H1  UNL     1       0.688   3.554   0.917  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.022  -0.272  -1.131  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.613  -1.365  -1.065  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.577  -2.311   0.592  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.038  -1.727   0.275  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.504  -0.935   0.915  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.573  -1.075  -2.011  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.067  -0.172  -1.425  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.990  -2.657  -0.341  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   10
CONECT    5    6   14
CONECT    6    7    7
CONECT    7    8   10
CONECT    8    9   15   16
CONECT    9   17
CONECT   10   11
CONECT   11   12   18   19
CONECT   12   13   20   21
CONECT   13   22
END
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SMILES for HMDB0246690 (1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole)

OCCN1C(CO)=NC=C1[N+]([O-])=O
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INCHI for HMDB0246690 (1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole)

InChI=1S/C6H9N3O4/c10-2-1-8-5(4-11)7-3-6(8)9(12)13/h3,10-11H,1-2,4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(Hydroxymethyl)-5-nitro-1H-imidazole-1-ethanolHMDB
2-HydroxymethylmetronidazoleHMDB
2-HydroxymetronidazoleHMDB
Chemical FormulaC6H9N3O4
Average Molecular Weight187.155
Monoisotopic Molecular Weight187.059305782
IUPAC Name2-[2-(hydroxymethyl)-5-nitro-1H-imidazol-1-yl]ethan-1-ol
Traditional Namehydroxymetronidazole
CAS Registry NumberNot Available
SMILES
OCCN1C(CO)=NC=C1[N+]([O-])=O
InChI Identifier
InChI=1S/C6H9N3O4/c10-2-1-8-5(4-11)7-3-6(8)9(12)13/h3,10-11H,1-2,4H2
InChI KeyAEHPOYAOLCAMIU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitroimidazoles. Nitroimidazoles are compounds containing an imidazole ring which bears a nitro group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentNitroimidazoles
Alternative Parents
Substituents
  • 1,2,5-trisubstituted-imidazole
  • Nitroaromatic compound
  • Nitroimidazole
  • Trisubstituted imidazole
  • N-substituted imidazole
  • Heteroaromatic compound
  • C-nitro compound
  • Organic nitro compound
  • Alkanolamine
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Organic oxide
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organopnictogen compound
  • Aromatic alcohol
  • Organic zwitterion
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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-0.97ALOGPS
logP-1.3ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)13.79ChemAxon
pKa (Strongest Basic)0.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area101.42 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity41.92 m³·mol⁻¹ChemAxon
Polarizability16.81 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]+148.98730932474
DeepCCS[M-H]-145.2930932474
DeepCCS[M-2H]-182.10130932474
DeepCCS[M+Na]+157.79930932474
AllCCS[M+H]+140.332859911
AllCCS[M+H-H2O]+136.332859911
AllCCS[M+NH4]+144.032859911
AllCCS[M+Na]+145.132859911
AllCCS[M-H]-135.132859911
AllCCS[M+Na-2H]-136.132859911
AllCCS[M+HCOO]-137.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazoleOCCN1C(CO)=NC=C1[N+]([O-])=O2726.0Standard polar33892256
1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazoleOCCN1C(CO)=NC=C1[N+]([O-])=O1824.3Standard non polar33892256
1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazoleOCCN1C(CO)=NC=C1[N+]([O-])=O1874.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-3900000000-df52544b869551b700372021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID108713
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound121858
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 ]