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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-31 22:11:59 UTC

Update Date

2021-09-26 22:48:58 UTC

HMDB ID

HMDB0242505

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Description

(2S,3R,5S)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol, also known as dichlorobenzimidazole riboside or dichlororibofuranosylbenzimidazole, belongs to the class of organic compounds known as benzimidazole ribonucleosides and ribonucleotides. These are nucleosides with a structure that consists of an imidazole moiety of benzimidazole is N-linked to a ribose (or deoxyribose). Nucleotides have a phosphate group linked to the C5 carbon of the ribose (or deoxyribose) moiety. Based on a literature review very few articles have been published on (2S,3R,5S)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r,3r,4s,5r)-2-(5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0246921
     RDKit          3D
5,6-Dichloro-1-beta-D-ribofuranosylbenzimidazole
 32 34  0  0  0  0  0  0  0  0999 V2000
   -3.7846   -2.4234    0.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687   -1.4515   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976   -0.3608    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778   -0.8073    0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854   -0.2061   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    0.0324    0.7910 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    0.3657    2.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    0.4967    2.4531 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    0.2454    1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351    0.2423    1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688   -0.0549   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5142   -0.0684   -0.3101 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -0.3437   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5759   -0.7193   -2.6385 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -0.3343   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801   -0.0402    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785    1.1221   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063    1.6233   -1.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    0.6735   -0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094    1.6995   -0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234   -2.1099    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4929   -0.9667   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176   -1.8488   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209    0.1241    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980   -0.7669   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971    0.4987    2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    0.4730    2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297   -0.5600   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1102    1.8523    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    0.9673   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217    0.1538   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952    2.4920   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  5 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  3  1  0
 16  6  1  0
 16  9  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  0
 10 27  1  0
 15 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
M  END


  Mrv1533004261515172D          

 20 22  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
   -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
    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
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    4.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    3.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    1.6346    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
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242505

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(O)C1O)N1C=NC2=CC(Cl)=C(Cl)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2

> <INCHI_KEY>
XHSQDZXAVJRBMX-UHFFFAOYSA-N

> <FORMULA>
C12H12Cl2N2O4

> <MOLECULAR_WEIGHT>
319.14

> <EXACT_MASS>
318.0174123

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
29.835606076364105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5,6-dichloro-1H-1,3-benzodiazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
0.9076422100000001

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891803876654151

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.455602604295525

> <JCHEM_PKA_STRONGEST_BASIC>
5.236055254229652

> <JCHEM_POLAR_SURFACE_AREA>
87.74000000000001

> <JCHEM_REFRACTIVITY>
71.1744

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(5,6-dichloro-1,3-benzodiazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246921
     RDKit          3D
5,6-Dichloro-1-beta-D-ribofuranosylbenzimidazole
 32 34  0  0  0  0  0  0  0  0999 V2000
   -3.7846   -2.4234    0.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687   -1.4515   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976   -0.3608    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778   -0.8073    0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854   -0.2061   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    0.0324    0.7910 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    0.3657    2.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    0.4967    2.4531 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    0.2454    1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351    0.2423    1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688   -0.0549   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5142   -0.0684   -0.3101 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -0.3437   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5759   -0.7193   -2.6385 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -0.3343   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801   -0.0402    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785    1.1221   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063    1.6233   -1.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    0.6735   -0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094    1.6995   -0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234   -2.1099    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4929   -0.9667   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176   -1.8488   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209    0.1241    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980   -0.7669   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971    0.4987    2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    0.4730    2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297   -0.5600   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1102    1.8523    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    0.9673   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217    0.1538   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952    2.4920   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  5 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  3  1  0
 16  6  1  0
 16  9  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  0
 10 27  1  0
 15 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0       4.001   2.310   0.000  0.00  0.00          Cl+0
HETATM    9  N   UNK     0      -1.465   2.016   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.465  -0.476   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.941   3.481   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.405   3.956   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.405   5.496   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.941   5.972   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.035   4.726   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.465   7.437   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.495   8.581   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.651   6.402   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.651   3.051   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    3   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    2                                                       
CONECT   12    9   13   16                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   14                                                            
CONECT   20   13                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0246921
HETATM    1  O1  UNL     1      -3.785  -2.423   0.667  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.569  -1.451  -0.288  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.698  -0.361   0.297  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.478  -0.807   0.714  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.485  -0.206  -0.005  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.701   0.032   0.791  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.787   0.366   2.093  1.00  0.00           C  
HETATM    8  N2  UNL     1       2.076   0.497   2.453  1.00  0.00           N  
HETATM    9  C5  UNL     1       2.868   0.245   1.368  1.00  0.00           C  
HETATM   10  C6  UNL     1       4.235   0.242   1.190  1.00  0.00           C  
HETATM   11  C7  UNL     1       4.769  -0.055  -0.046  1.00  0.00           C  
HETATM   12 CL1  UNL     1       6.514  -0.068  -0.310  1.00  0.00          CL  
HETATM   13  C8  UNL     1       3.899  -0.344  -1.077  1.00  0.00           C  
HETATM   14 CL2  UNL     1       4.576  -0.719  -2.638  1.00  0.00          CL  
HETATM   15  C9  UNL     1       2.536  -0.334  -0.875  1.00  0.00           C  
HETATM   16  C10 UNL     1       1.980  -0.040   0.350  1.00  0.00           C  
HETATM   17  C11 UNL     1      -1.078   1.122  -0.494  1.00  0.00           C  
HETATM   18  O3  UNL     1      -0.406   1.623  -1.577  1.00  0.00           O  
HETATM   19  C12 UNL     1      -2.479   0.674  -0.787  1.00  0.00           C  
HETATM   20  O4  UNL     1      -3.409   1.699  -0.731  1.00  0.00           O  
HETATM   21  H1  UNL     1      -4.523  -2.110   1.250  1.00  0.00           H  
HETATM   22  H2  UNL     1      -4.493  -0.967  -0.654  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.018  -1.849  -1.172  1.00  0.00           H  
HETATM   24  H4  UNL     1      -3.221   0.124   1.170  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.198  -0.767  -0.916  1.00  0.00           H  
HETATM   26  H6  UNL     1      -0.097   0.499   2.724  1.00  0.00           H  
HETATM   27  H7  UNL     1       4.885   0.473   2.020  1.00  0.00           H  
HETATM   28  H8  UNL     1       1.830  -0.560  -1.679  1.00  0.00           H  
HETATM   29  H9  UNL     1      -1.110   1.852   0.327  1.00  0.00           H  
HETATM   30  H10 UNL     1       0.009   0.967  -2.162  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.522   0.154  -1.766  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.095   2.492  -0.236  1.00  0.00           H  
CONECT    1    2   21
CONECT    2    3   22   23
CONECT    3    4   19   24
CONECT    4    5
CONECT    5    6   17   25
CONECT    6    7   16
CONECT    7    8    8   26
CONECT    8    9
CONECT    9   10   10   16
CONECT   10   11   27
CONECT   11   12   13   13
CONECT   13   14   15
CONECT   15   16   16   28
CONECT   17   18   19   29
CONECT   18   30
CONECT   19   20   31
CONECT   20   32
END

HMDB0246921
     RDKit          3D
5,6-Dichloro-1-beta-D-ribofuranosylbenzimidazole
 32 34  0  0  0  0  0  0  0  0999 V2000
   -3.7846   -2.4234    0.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687   -1.4515   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976   -0.3608    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778   -0.8073    0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854   -0.2061   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    0.0324    0.7910 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    0.3657    2.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    0.4967    2.4531 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    0.2454    1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351    0.2423    1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688   -0.0549   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5142   -0.0684   -0.3101 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -0.3437   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5759   -0.7193   -2.6385 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -0.3343   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801   -0.0402    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785    1.1221   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063    1.6233   -1.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    0.6735   -0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094    1.6995   -0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234   -2.1099    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4929   -0.9667   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176   -1.8488   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209    0.1241    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980   -0.7669   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971    0.4987    2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    0.4730    2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297   -0.5600   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1102    1.8523    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    0.9673   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217    0.1538   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952    2.4920   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  5 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  3  1  0
 16  6  1  0
 16  9  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  0
 10 27  1  0
 15 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dichlorobenzimidazole riboside	HMDB
Dichlororibofuranosylbenzimidazole	HMDB
5,6-Dichloro-1-beta-D-ribofuranosyl-1-H-benzimidazol	HMDB
5,6 Dichloro 1 beta D ribofuranosyl 1 H benzimidazol	HMDB
DRB	HMDB
5,6-Dichloro-1-beta-ribofuranosylbenzimidazole	HMDB
5,6 Dichloro 1 beta ribofuranosylbenzimidazole	HMDB
Riboside, dichlorobenzimidazole	HMDB
5,6-Dichloro-1-b-D-ribofuranosylbenzimidazole	Generator
5,6-Dichloro-1-β-D-ribofuranosylbenzimidazole	Generator

Chemical Formula

C₁₂H₁₂Cl₂N₂O₄

Average Molecular Weight

319.14

Monoisotopic Molecular Weight

318.0174123

IUPAC Name

2-(5,6-dichloro-1H-1,3-benzodiazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Traditional Name

2-(5,6-dichloro-1,3-benzodiazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C1O)N1C=NC2=CC(Cl)=C(Cl)C=C12

InChI Identifier

InChI=1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2

InChI Key

XHSQDZXAVJRBMX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzimidazole ribonucleosides and ribonucleotides. These are nucleosides with a structure that consists of an imidazole moiety of benzimidazole is N-linked to a ribose (or deoxyribose). Nucleotides have a phosphate group linked to the C5 carbon of the ribose (or deoxyribose) moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Benzimidazole ribonucleosides and ribonucleotides

Sub Class

Not Available

Direct Parent

Benzimidazole ribonucleosides and ribonucleotides

Alternative Parents

Substituents

1-ribofuranosylbenzimidazole
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
Benzimidazole
Aryl chloride
Aryl halide
Benzenoid
Monosaccharide
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Tetrahydrofuran
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Organooxygen compound
Primary alcohol
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.01	ALOGPS
logP	0.91	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.46	ChemAxon
pKa (Strongest Basic)	5.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	87.74 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	71.17 m³·mol⁻¹	ChemAxon
Polarizability	29.84 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	199.27	30932474
DeepCCS	[M+Na]+	174.835	30932474
AllCCS	[M+H]+	168.3	32859911
AllCCS	[M+H-H2O]+	165.1	32859911
AllCCS	[M+NH4]+	171.3	32859911
AllCCS	[M+Na]+	172.1	32859911
AllCCS	[M-H]-	165.4	32859911
AllCCS	[M+Na-2H]-	165.2	32859911
AllCCS	[M+HCOO]-	165.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol	OCC1OC(C(O)C1O)N1C=NC2=CC(Cl)=C(Cl)C=C12	1821.1	Standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=CC(Cl)=C(Cl)C=C32)C(O)C1O	2803.9	Semi standard non polar	33892256
(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=CC(Cl)=C(Cl)C=C32)C(O)C1O	2622.7	Standard non polar	33892256
(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=CC(Cl)=C(Cl)C=C32)C(O)C1O	4028.7	Standard polar	33892256
(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=CC(Cl)=C(Cl)C=C21	2789.9	Semi standard non polar	33892256
(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=CC(Cl)=C(Cl)C=C21	2562.8	Standard non polar	33892256
(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=CC(Cl)=C(Cl)C=C21	3955.9	Standard polar	33892256
(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,1TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=CC(Cl)=C(Cl)C=C32)C1O	2814.5	Semi standard non polar	33892256
(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,1TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=CC(Cl)=C(Cl)C=C32)C1O	2554.2	Standard non polar	33892256
(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,1TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=CC(Cl)=C(Cl)C=C32)C1O	3922.1	Standard polar	33892256
(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=CC(Cl)=C(Cl)C=C32)C(O[Si](C)(C)C)C1O	2738.7	Semi standard non polar	33892256
(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=CC(Cl)=C(Cl)C=C32)C(O[Si](C)(C)C)C1O	2649.2	Standard non polar	33892256
(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=CC(Cl)=C(Cl)C=C32)C(O[Si](C)(C)C)C1O	3389.2	Standard polar	33892256
(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,2TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=CC(Cl)=C(Cl)C=C32)C1O[Si](C)(C)C	2733.4	Semi standard non polar	33892256
(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,2TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=CC(Cl)=C(Cl)C=C32)C1O[Si](C)(C)C	2609.3	Standard non polar	33892256
(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,2TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=CC(Cl)=C(Cl)C=C32)C1O[Si](C)(C)C	3296.1	Standard polar	33892256
(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=CC(Cl)=C(Cl)C=C21	3062.8	Semi standard non polar	33892256
(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=CC(Cl)=C(Cl)C=C21	2810.2	Standard non polar	33892256
(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=CC(Cl)=C(Cl)C=C21	3928.5	Standard polar	33892256
(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=CC(Cl)=C(Cl)C=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3237.5	Semi standard non polar	33892256
(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=CC(Cl)=C(Cl)C=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3132.5	Standard non polar	33892256
(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=CC(Cl)=C(Cl)C=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3482.9	Standard polar	33892256
(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=CC(Cl)=C(Cl)C=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3262.6	Semi standard non polar	33892256
(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=CC(Cl)=C(Cl)C=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3134.0	Standard non polar	33892256
(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=CC(Cl)=C(Cl)C=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3460.9	Standard polar	33892256
(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=CC(Cl)=C(Cl)C=C32)C1O[Si](C)(C)C(C)(C)C	3271.0	Semi standard non polar	33892256
(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=CC(Cl)=C(Cl)C=C32)C1O[Si](C)(C)C(C)(C)C	3090.6	Standard non polar	33892256
(2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=CC(Cl)=C(Cl)C=C32)C1O[Si](C)(C)C(C)(C)C	3408.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adl-9110000000-7aa2c35e1ed29ce3a1b2	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol 40V, Positive-QTOF	splash10-000i-0900000000-5e18f9a9ea95e7412f19	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol 10V, Negative-QTOF	splash10-001i-0900000000-e52ea19abe014121c393	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol 20V, Negative-QTOF	splash10-001i-0900000000-566c3b52dc630b47025e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol 20V, Positive-QTOF	splash10-000i-0900000000-6d0199209fbdc79cb55d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol 10V, Positive-QTOF	splash10-000i-0900000000-aa452379200d146b118a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol 40V, Negative-QTOF	splash10-001i-0900000000-e302af9ae78a184c79fa	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol 10V, Positive-QTOF	splash10-000i-0902000000-095afcd56b1453b11f20	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol 20V, Positive-QTOF	splash10-000i-0923000000-6990f005b80fec1d0ec7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol 40V, Positive-QTOF	splash10-000i-0900000000-51760f105c3e83d7cfa0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol 10V, Negative-QTOF	splash10-014i-0439000000-bb050c4feb4c3230d3cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol 20V, Negative-QTOF	splash10-001i-3791000000-786299725f276e0dd4db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol 40V, Negative-QTOF	splash10-01q9-5970000000-b3f2608e16da25f9bd28	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3053

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3165

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (HMDB0242505)

MOL for HMDB0242505 ((2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol)

3D MOL for HMDB0242505 ((2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol)

3D SDF for HMDB0242505 ((2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol)

3D-SDF for HMDB0242505 ((2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol)

PDB for HMDB0242505 ((2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol)

3D PDB for HMDB0242505 ((2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol)

SMILES for HMDB0242505 ((2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol)

INCHI for HMDB0242505 ((2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol)

Structure for HMDB0242505 ((2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol)

3D Structure for HMDB0242505 ((2R,3R,4S,5R)-2-(5,6-Dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra