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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-10-16 22:29:40 UTC

Update Date

2021-09-14 14:58:36 UTC

HMDB ID

HMDB0011112

Secondary Accession Numbers

HMDB11112

Metabolite Identification

Common Name

N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole

Description

N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole is an intermediate in riboflavin metabolism. It is converted from N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole via dephosphorylation by the enzyme phosphohistidine phosphatase 1 (EC 3.1.3.-). Humans do not have all the enzymes needed to synthesize or metabolize riboflavin. However, gut microflora do have the necessary enzymatic machinery to produce and metabolize this vitamin. Riboflavin (or vitamin B2) is an easily absorbed micronutrient with a key role in maintaining health in humans and animals. It is the central component of the cofactors FAD and FMN, and is therefore required by all flavoproteins. Riboflavin is yellow or yellow-orange in color and in addition to being used as a food coloring it is also used to fortify some foods including baby foods, breakfast cereals, pastas, sauces, processed cheese, fruit drinks, vitamin-enriched milk products, some energy drinks, and vitamin supplements.

Structure

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

HMDB0011112
     RDKit          3D
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole
 38 40  0  0  0  0  0  0  0  0999 V2000
    5.0339    0.6903    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    0.2568    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -0.9337    1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401   -1.3846    1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -2.4618    1.5873 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255   -2.3724    1.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223   -1.2173    0.6484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211   -0.8345    0.2285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7181    0.5312    0.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591    0.6527   -0.4671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0579    0.7081    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437    1.8046    1.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710   -0.5122   -1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2765   -1.2910   -0.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788   -1.3132   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -0.8153   -2.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -0.6087    0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    0.5830   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.0034   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    2.2811   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1511    1.7749    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133    0.2617   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491    0.1645    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110   -1.5520    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -3.1255    1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951   -1.2448    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676    1.5791   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0308   -0.2108    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376    0.8051    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932    2.0948    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -0.2478   -2.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -1.7956   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -2.3880   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182    0.1674   -2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931    1.1819   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771    2.0951   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    2.6838   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310    2.9898   -0.0008 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19  2  1  0
 17  4  2  0
 15  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  6 25  1  0
  8 26  1  1
 10 27  1  6
 11 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 18 35  1  0
 20 36  1  0
 20 37  1  0
 20 38  1  0
M  END


  Mrv0541 02241201192D          

 20 22  0  0  1  0            999 V2000
   -0.1016    0.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566   -1.5613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7108    1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    1.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212   -1.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362   -0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0931    1.8279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -1.5401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5528   -0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    0.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324   -2.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5613    0.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010    1.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475   -2.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
 12  7  1  1  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011112

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(C=C1C)N(C=N2)[C@H]1O[C@H](CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-19H,5H2,1-2H3/t11-,12?,13?,14+/m1/s1

> <INCHI_KEY>
HLRUKOJSWOKCPP-RYSNWHEDSA-N

> <FORMULA>
C14H18N2O4

> <MOLECULAR_WEIGHT>
278.3037

> <EXACT_MASS>
278.126657074

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.38188642020596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.7263956360000006

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891804080288225

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.455603310049778

> <JCHEM_PKA_STRONGEST_BASIC>
5.99802750713596

> <JCHEM_POLAR_SURFACE_AREA>
87.74000000000001

> <JCHEM_REFRACTIVITY>
71.6472

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011112
     RDKit          3D
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole
 38 40  0  0  0  0  0  0  0  0999 V2000
    5.0339    0.6903    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    0.2568    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -0.9337    1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401   -1.3846    1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -2.4618    1.5873 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255   -2.3724    1.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223   -1.2173    0.6484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211   -0.8345    0.2285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7181    0.5312    0.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591    0.6527   -0.4671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0579    0.7081    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437    1.8046    1.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710   -0.5122   -1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2765   -1.2910   -0.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788   -1.3132   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -0.8153   -2.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -0.6087    0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    0.5830   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.0034   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    2.2811   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1511    1.7749    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133    0.2617   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491    0.1645    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110   -1.5520    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -3.1255    1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951   -1.2448    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676    1.5791   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0308   -0.2108    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376    0.8051    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932    2.0948    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -0.2478   -2.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -1.7956   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -2.3880   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182    0.1674   -2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931    1.1819   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771    2.0951   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    2.6838   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310    2.9898   -0.0008 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19  2  1  0
 17  4  2  0
 15  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  6 25  1  0
  8 26  1  1
 10 27  1  6
 11 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 18 35  1  0
 20 36  1  0
 20 37  1  0
 20 38  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -0.190   0.474   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.240   1.232   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.292  -2.914   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.327   1.911   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.248   2.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.567   0.450   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.093  -3.649   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.374  -1.461   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.174   3.412   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.591   3.538   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.902   1.216   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.965  -2.875   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.899  -1.453   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.382   0.079   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.910   2.756   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.221   0.450   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.980  -4.407   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.914   0.079   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.229   3.546   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.315  -5.165   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10    9                                                  
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    3   13   14                                                  
CONECT    9    4    5                                                       
CONECT   10    5   15                                                       
CONECT   11    6   16   15                                                  
CONECT   12    7   17   13                                                  
CONECT   13    8   18   12                                                  
CONECT   14    8                                                            
CONECT   15   10   19   11                                                  
CONECT   16   11                                                            
CONECT   17   12   20                                                       
CONECT   18   13                                                            
CONECT   19   15                                                            
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0011112
HETATM    1  C1  UNL     1       5.034   0.690   0.427  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.610   0.257   0.441  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.259  -0.934   1.046  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.940  -1.385   1.086  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.329  -2.462   1.587  1.00  0.00           N  
HETATM    6  C5  UNL     1       0.025  -2.372   1.330  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.222  -1.217   0.648  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.521  -0.834   0.228  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.718   0.531   0.111  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.959   0.653  -0.467  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.058   0.708   0.601  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.844   1.805   1.434  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.171  -0.512  -1.381  1.00  0.00           C  
HETATM   14  O3  UNL     1      -4.277  -1.291  -0.989  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.879  -1.313  -1.169  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.942  -0.815  -2.042  1.00  0.00           O  
HETATM   17  C11 UNL     1       0.974  -0.609   0.501  1.00  0.00           C  
HETATM   18  C12 UNL     1       1.272   0.583  -0.113  1.00  0.00           C  
HETATM   19  C13 UNL     1       2.598   1.003  -0.136  1.00  0.00           C  
HETATM   20  C14 UNL     1       2.985   2.281  -0.784  1.00  0.00           C  
HETATM   21  H1  UNL     1       5.151   1.775   0.510  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.513   0.262  -0.495  1.00  0.00           H  
HETATM   23  H3  UNL     1       5.549   0.164   1.281  1.00  0.00           H  
HETATM   24  H4  UNL     1       4.011  -1.552   1.510  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.691  -3.125   1.634  1.00  0.00           H  
HETATM   26  H6  UNL     1      -2.295  -1.245   0.910  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.068   1.579  -1.083  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.031  -0.211   1.225  1.00  0.00           H  
HETATM   29  H9  UNL     1      -5.038   0.805   0.119  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.893   2.095   1.418  1.00  0.00           H  
HETATM   31  H11 UNL     1      -3.315  -0.248  -2.435  1.00  0.00           H  
HETATM   32  H12 UNL     1      -4.057  -1.796  -0.144  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.048  -2.388  -1.230  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.118   0.167  -2.144  1.00  0.00           H  
HETATM   35  H15 UNL     1       0.493   1.182  -0.570  1.00  0.00           H  
HETATM   36  H16 UNL     1       3.877   2.095  -1.441  1.00  0.00           H  
HETATM   37  H17 UNL     1       2.190   2.684  -1.424  1.00  0.00           H  
HETATM   38  H18 UNL     1       3.331   2.990  -0.001  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3   19
CONECT    3    4   24
CONECT    4    5   17   17
CONECT    5    6    6
CONECT    6    7   25
CONECT    7    8   17
CONECT    8    9   15   26
CONECT    9   10
CONECT   10   11   13   27
CONECT   11   12   28   29
CONECT   12   30
CONECT   13   14   15   31
CONECT   14   32
CONECT   15   16   33
CONECT   16   34
CONECT   17   18
CONECT   18   19   19   35
CONECT   19   20
CONECT   20   36   37   38
END

HMDB0011112
     RDKit          3D
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole
 38 40  0  0  0  0  0  0  0  0999 V2000
    5.0339    0.6903    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    0.2568    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -0.9337    1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401   -1.3846    1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -2.4618    1.5873 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255   -2.3724    1.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223   -1.2173    0.6484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211   -0.8345    0.2285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7181    0.5312    0.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591    0.6527   -0.4671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0579    0.7081    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437    1.8046    1.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710   -0.5122   -1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2765   -1.2910   -0.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788   -1.3132   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -0.8153   -2.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -0.6087    0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723    0.5830   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.0034   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    2.2811   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1511    1.7749    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133    0.2617   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491    0.1645    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110   -1.5520    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -3.1255    1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951   -1.2448    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676    1.5791   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0308   -0.2108    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376    0.8051    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932    2.0948    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -0.2478   -2.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -1.7956   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -2.3880   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182    0.1674   -2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931    1.1819   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771    2.0951   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    2.6838   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310    2.9898   -0.0008 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19  2  1  0
 17  4  2  0
 15  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  6 25  1  0
  8 26  1  1
 10 27  1  6
 11 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 18 35  1  0
 20 36  1  0
 20 37  1  0
 20 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N1-(a-D-Ribosyl)-5,6-dimethyl-benzimidazole	Generator
N1-(Α-D-ribosyl)-5,6-dimethyl-benzimidazole	Generator
(2S,5R)-2-(5,6 Dimethylbenzimidazol-1-yl)-5 (hydroxymethyl)oxolane-3,4-diol	HMDB
5,6-Dimethyl-1-a-D-ribofuranosyl-1H-benzimidazole	HMDB
5,6-Dimethyl-1-alpha-delta-ribofuranosyl-1H-benzimidazole	HMDB
a-Ribazole	HMDB
alpha-Ribazole	HMDB
N1-(alpha-D-Ribosyl)-5,6-dimethylbenzimidazole	HMDB
N1-(alpha-delta-Ribosyl)-5,6-dimethylbenzimidazole	HMDB

Chemical Formula

C₁₄H₁₈N₂O₄

Average Molecular Weight

278.3037

Monoisotopic Molecular Weight

278.126657074

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1=CC2=C(C=C1C)N(C=N2)[C@H]1O[C@H](CO)C(O)C1O

InChI Identifier

InChI=1S/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-19H,5H2,1-2H3/t11-,12?,13?,14+/m1/s1

InChI Key

HLRUKOJSWOKCPP-RYSNWHEDSA-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
Monosaccharide
N-substituted imidazole
Benzenoid
Azole
Heteroaromatic compound
Imidazole
Tetrahydrofuran
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0011112)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	4.03 g/L	ALOGPS
logP	0.35	ALOGPS
logP	0.73	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	12.46	ChemAxon
pKa (Strongest Basic)	6	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	71.65 m³·mol⁻¹	ChemAxon
Polarizability	29.38 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
DarkChem	[M+H]+	165.02	31661259
DarkChem	[M-H]-	160.536	31661259
DeepCCS	[M+H]+	163.105	30932474
DeepCCS	[M-H]-	160.747	30932474
DeepCCS	[M-2H]-	194.711	30932474
DeepCCS	[M+Na]+	169.898	30932474
AllCCS	[M+H]+	166.8	32859911
AllCCS	[M+H-H2O]+	163.4	32859911
AllCCS	[M+NH4]+	170.0	32859911
AllCCS	[M+Na]+	170.9	32859911
AllCCS	[M-H]-	166.8	32859911
AllCCS	[M+Na-2H]-	166.6	32859911
AllCCS	[M+HCOO]-	166.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.21 minutes	32390414
Predicted by Siyang on May 30, 2022	10.0861 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.5 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	131.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1395.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	218.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	98.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	66.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	332.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	281.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	337.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	666.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	319.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	924.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	157.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	197.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	487.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	308.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	172.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole	CC1=CC2=C(C=C1C)N(C=N2)[C@H]1O[C@H](CO)C(O)C1O	3909.4	Standard polar	33892256
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole	CC1=CC2=C(C=C1C)N(C=N2)[C@H]1O[C@H](CO)C(O)C1O	1580.4	Standard non polar	33892256
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole	CC1=CC2=C(C=C1C)N(C=N2)[C@H]1O[C@H](CO)C(O)C1O	2681.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole,1TMS,isomer #1	CC1=CC2=C(C=C1C)N([C@H]1O[C@H](CO[Si](C)(C)C)C(O)C1O)C=N2	2655.0	Semi standard non polar	33892256
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole,1TMS,isomer #2	CC1=CC2=C(C=C1C)N([C@H]1O[C@H](CO)C(O[Si](C)(C)C)C1O)C=N2	2662.3	Semi standard non polar	33892256
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole,1TMS,isomer #3	CC1=CC2=C(C=C1C)N([C@H]1O[C@H](CO)C(O)C1O[Si](C)(C)C)C=N2	2637.5	Semi standard non polar	33892256
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole,2TMS,isomer #1	CC1=CC2=C(C=C1C)N([C@H]1O[C@H](CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C=N2	2629.2	Semi standard non polar	33892256
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole,2TMS,isomer #2	CC1=CC2=C(C=C1C)N([C@H]1O[C@H](CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C=N2	2615.7	Semi standard non polar	33892256
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole,2TMS,isomer #3	CC1=CC2=C(C=C1C)N([C@H]1O[C@H](CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C=N2	2613.5	Semi standard non polar	33892256
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole,3TMS,isomer #1	CC1=CC2=C(C=C1C)N([C@H]1O[C@H](CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C=N2	2614.4	Semi standard non polar	33892256
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole,1TBDMS,isomer #1	CC1=CC2=C(C=C1C)N([C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)C(O)C1O)C=N2	2914.3	Semi standard non polar	33892256
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole,1TBDMS,isomer #2	CC1=CC2=C(C=C1C)N([C@H]1O[C@H](CO)C(O[Si](C)(C)C(C)(C)C)C1O)C=N2	2914.4	Semi standard non polar	33892256
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole,1TBDMS,isomer #3	CC1=CC2=C(C=C1C)N([C@H]1O[C@H](CO)C(O)C1O[Si](C)(C)C(C)(C)C)C=N2	2895.5	Semi standard non polar	33892256
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole,2TBDMS,isomer #1	CC1=CC2=C(C=C1C)N([C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C=N2	3110.1	Semi standard non polar	33892256
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole,2TBDMS,isomer #2	CC1=CC2=C(C=C1C)N([C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C=N2	3098.8	Semi standard non polar	33892256
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole,2TBDMS,isomer #3	CC1=CC2=C(C=C1C)N([C@H]1O[C@H](CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C=N2	3105.6	Semi standard non polar	33892256
N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole,3TBDMS,isomer #1	CC1=CC2=C(C=C1C)N([C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C=N2	3318.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0c01-9330000000-689525590087845886d0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole GC-MS (3 TMS) - 70eV, Positive	splash10-05dr-6967600000-599f6974301e18e156c8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole 10V, Positive-QTOF	splash10-002b-0960000000-caf2068534b445ebedc9	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole 20V, Positive-QTOF	splash10-0002-1910000000-d37ce3a70cce736343f0	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole 40V, Positive-QTOF	splash10-0002-1900000000-df05b1aea7df1fbcf30a	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole 10V, Negative-QTOF	splash10-004j-0690000000-77b436d3918c437841c7	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole 20V, Negative-QTOF	splash10-0002-0900000000-2a72e9c715cb7e187a0c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole 40V, Negative-QTOF	splash10-0002-1900000000-d0b6a5aa908f50a2969b	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole 10V, Positive-QTOF	splash10-0002-0900000000-ec86bad39756964675dc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole 20V, Positive-QTOF	splash10-0002-0900000000-c514f16784cfa467b6ec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole 40V, Positive-QTOF	splash10-000t-0900000000-f8563f3a5ea022479f4a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole 10V, Negative-QTOF	splash10-0002-0910000000-481df73ff3b8689b9528	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole 20V, Negative-QTOF	splash10-0002-0900000000-8f3a4e497c02cd33d097	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole 40V, Negative-QTOF	splash10-0002-2900000000-d54bc813eef1d7fc515a	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB027894

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440780

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

Not Available

Enzymes

Enzyme Details

1. 14 kDa phosphohistidine phosphatase

General function:: Involved in phosphohistidine phosphatase activity
Specific function:: Exhibits phosphohistidine phosphatase activity.
Gene Name:: PHPT1
Uniprot ID:: Q9NRX4
Molecular weight:: Not Available

Showing metabocard for N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole (HMDB0011112)

MOL for HMDB0011112 (N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole)

3D MOL for HMDB0011112 (N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole)

3D SDF for HMDB0011112 (N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole)

3D-SDF for HMDB0011112 (N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole)

PDB for HMDB0011112 (N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole)

3D PDB for HMDB0011112 (N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole)

SMILES for HMDB0011112 (N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole)

INCHI for HMDB0011112 (N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole)

Structure for HMDB0011112 (N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole)

3D Structure for HMDB0011112 (N1-(alpha-D-ribosyl)-5,6-dimethyl-benzimidazole)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes