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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:25 UTC

Update Date

2022-03-07 02:52:16 UTC

HMDB ID

HMDB0029756

Secondary Accession Numbers

HMDB29756

Metabolite Identification

Common Name

(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole

Description

1-[4-(1,2,3,4-tetrahydroxybutyl)-1H-imidazol-2-yl]ethan-1-one belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Based on a literature review very few articles have been published on 1-[4-(1,2,3,4-tetrahydroxybutyl)-1H-imidazol-2-yl]ethan-1-one.

Structure

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

HMDB0245034
     RDKit          3D
2-Acetyl-4(5)-tetrahydroxybutylimidazole
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.3645    1.3408   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -0.0856    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474   -0.9228    0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687   -0.5209    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    0.2765    0.3745 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953   -0.4741    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827    0.0551    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    1.2227    1.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282    0.2651   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -0.9097   -1.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    0.9782   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433    1.2558   -1.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789    0.1301   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436   -0.2313    1.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494   -1.7641    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -1.7944    0.6204 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106    1.4736   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708    1.8955    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647    1.7909   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -0.6945    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    1.5840    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001    0.9546   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -1.7004   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945    1.9000   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458    0.3728   -2.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7081    0.7412   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492   -0.7501   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039   -1.1789    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181   -2.5883    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -2.6220    0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  6 15  2  0
 15 16  1  0
 16  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
M  END

  Mrv0541 02241214402D          

 16 16  0  0  0  0            999 V2000
   -1.9264   -0.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264    0.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725    0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    0.1668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373   -1.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -1.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863   -0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   -1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236    2.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    1.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842    1.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029   -0.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236   -1.9272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   -2.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029756

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=NC(=CN1)C(O)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O5/c1-4(13)9-10-2-5(11-9)7(15)8(16)6(14)3-12/h2,6-8,12,14-16H,3H2,1H3,(H,10,11)

> <INCHI_KEY>
CQSIXFHVGKMLGQ-UHFFFAOYSA-N

> <FORMULA>
C9H14N2O5

> <MOLECULAR_WEIGHT>
230.2179

> <EXACT_MASS>
230.090271568

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.18931942228656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[4-(1,2,3,4-tetrahydroxybutyl)-1H-imidazol-2-yl]ethan-1-one

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-2.6347252863333335

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.575626943713534

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.354812678326882

> <JCHEM_PKA_STRONGEST_BASIC>
3.225457327337835

> <JCHEM_POLAR_SURFACE_AREA>
126.67

> <JCHEM_REFRACTIVITY>
53.1491

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-(1,2,3,4-tetrahydroxybutyl)-1H-imidazol-2-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245034
     RDKit          3D
2-Acetyl-4(5)-tetrahydroxybutylimidazole
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.3645    1.3408   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -0.0856    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474   -0.9228    0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687   -0.5209    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    0.2765    0.3745 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953   -0.4741    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827    0.0551    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    1.2227    1.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282    0.2651   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -0.9097   -1.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    0.9782   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433    1.2558   -1.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789    0.1301   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436   -0.2313    1.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494   -1.7641    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -1.7944    0.6204 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106    1.4736   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708    1.8955    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647    1.7909   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -0.6945    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    1.5840    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001    0.9546   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -1.7004   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945    1.9000   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458    0.3728   -2.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7081    0.7412   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492   -0.7501   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039   -1.1789    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181   -2.5883    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -2.6220    0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  6 15  2  0
 15 16  1  0
 16  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  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  C   UNK     0      -3.596  -0.469   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -3.596   1.093   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.189   1.563   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.250   0.311   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.189  -0.939   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.563  -2.346   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.157  -2.659   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.094  -1.720   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.502  -2.189   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.596  -1.094   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.657   4.222   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.719   2.970   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.157   3.283   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.939  -0.157   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.657  -3.597   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.313  -4.222   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12    3   11   13                                                  
CONECT   13   12                                                            
CONECT   14    8                                                            
CONECT   15    6                                                            
CONECT   16    7                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0245034
HETATM    1  C1  UNL     1       4.364   1.341  -0.262  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.117  -0.086   0.031  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.047  -0.923   0.025  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.769  -0.521   0.332  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.663   0.276   0.374  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.595  -0.474   0.684  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.783   0.055   0.819  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.770   1.223   1.554  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.328   0.265  -0.565  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.329  -0.910  -1.272  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.654   0.978  -0.582  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.943   1.256  -1.931  1.00  0.00           O  
HETATM   13  C8  UNL     1      -3.779   0.130  -0.063  1.00  0.00           C  
HETATM   14  O5  UNL     1      -3.644  -0.231   1.260  1.00  0.00           O  
HETATM   15  C9  UNL     1       1.049  -1.764   0.837  1.00  0.00           C  
HETATM   16  N2  UNL     1       2.384  -1.794   0.620  1.00  0.00           N  
HETATM   17  H1  UNL     1       5.311   1.474  -0.821  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.471   1.895   0.714  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.565   1.791  -0.887  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.357  -0.694   1.398  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.152   1.584   1.531  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.600   0.955  -1.086  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.639  -1.700  -0.767  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.595   1.900  -0.005  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.046   0.373  -2.391  1.00  0.00           H  
HETATM   26  H10 UNL     1      -4.708   0.741  -0.141  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.949  -0.750  -0.730  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.804  -1.179   1.442  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.418  -2.588   1.087  1.00  0.00           H  
HETATM   30  H14 UNL     1       3.021  -2.622   0.661  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3    4
CONECT    4    5    5   16
CONECT    5    6
CONECT    6    7   15   15
CONECT    7    8    9   20
CONECT    8   21
CONECT    9   10   11   22
CONECT   10   23
CONECT   11   12   13   24
CONECT   12   25
CONECT   13   14   26   27
CONECT   14   28
CONECT   15   16   29
CONECT   16   30
END

HMDB0245034
     RDKit          3D
2-Acetyl-4(5)-tetrahydroxybutylimidazole
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.3645    1.3408   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -0.0856    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474   -0.9228    0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687   -0.5209    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    0.2765    0.3745 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953   -0.4741    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827    0.0551    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    1.2227    1.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282    0.2651   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -0.9097   -1.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    0.9782   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433    1.2558   -1.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789    0.1301   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436   -0.2313    1.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494   -1.7641    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -1.7944    0.6204 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106    1.4736   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708    1.8955    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647    1.7909   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -0.6945    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    1.5840    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001    0.9546   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -1.7004   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945    1.9000   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458    0.3728   -2.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7081    0.7412   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492   -0.7501   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039   -1.1789    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181   -2.5883    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -2.6220    0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  6 15  2  0
 15 16  1  0
 16  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)-imidazole (thi)	HMDB
2-Acetyl-4(5)-tetrahydroxybutylimidazole	HMDB
2-Acetyl-4-tetrahydroxybutylimidazole	HMDB
2-ATHBI	HMDB
2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole	MeSH, HMDB

Chemical Formula

C₉H₁₄N₂O₅

Average Molecular Weight

230.2179

Monoisotopic Molecular Weight

230.090271568

IUPAC Name

1-[4-(1,2,3,4-tetrahydroxybutyl)-1H-imidazol-2-yl]ethan-1-one

Traditional Name

1-[4-(1,2,3,4-tetrahydroxybutyl)-1H-imidazol-2-yl]ethanone

CAS Registry Number

94944-70-4

SMILES

CC(=O)C1=NC(=CN1)C(O)C(O)C(O)CO

InChI Identifier

InChI=1S/C9H14N2O5/c1-4(13)9-10-2-5(11-9)7(15)8(16)6(14)3-12/h2,6-8,12,14-16H,3H2,1H3,(H,10,11)

InChI Key

CQSIXFHVGKMLGQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Polyol
Azacycle
Organoheterocyclic compound
Alcohol
Aromatic alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxide
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	232 - 233 °C	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	58.4 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2.6	ChemAxon
logS	-0.6	ALOGPS
pKa (Strongest Acidic)	9.35	ChemAxon
pKa (Strongest Basic)	3.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	126.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	53.15 m³·mol⁻¹	ChemAxon
Polarizability	22.19 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	152.342	31661259
DarkChem	[M-H]-	150.633	31661259
DeepCCS	[M+H]+	147.35	30932474
DeepCCS	[M-H]-	144.954	30932474
DeepCCS	[M-2H]-	178.315	30932474
DeepCCS	[M+Na]+	153.286	30932474
AllCCS	[M+H]+	152.0	32859911
AllCCS	[M+H-H2O]+	148.3	32859911
AllCCS	[M+NH4]+	155.4	32859911
AllCCS	[M+Na]+	156.4	32859911
AllCCS	[M-H]-	149.9	32859911
AllCCS	[M+Na-2H]-	150.3	32859911
AllCCS	[M+HCOO]-	150.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole	CC(=O)C1=NC(=CN1)C(O)C(O)C(O)CO	2772.5	Standard polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole	CC(=O)C1=NC(=CN1)C(O)C(O)C(O)CO	1968.1	Standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole	CC(=O)C1=NC(=CN1)C(O)C(O)C(O)CO	2345.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,1TMS,isomer #1	CC(=O)C1=NC(C(O[Si](C)(C)C)C(O)C(O)CO)=C[NH]1	2247.3	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,1TMS,isomer #2	CC(=O)C1=NC(C(O)C(O[Si](C)(C)C)C(O)CO)=C[NH]1	2232.0	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,1TMS,isomer #3	CC(=O)C1=NC(C(O)C(O)C(CO)O[Si](C)(C)C)=C[NH]1	2311.9	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,1TMS,isomer #4	CC(=O)C1=NC(C(O)C(O)C(O)CO[Si](C)(C)C)=C[NH]1	2310.2	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,1TMS,isomer #5	CC(=O)C1=NC(C(O)C(O)C(O)CO)=CN1[Si](C)(C)C	2320.5	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,2TMS,isomer #1	CC(=O)C1=NC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)=C[NH]1	2161.5	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,2TMS,isomer #10	CC(=O)C1=NC(C(O)C(O)C(O)CO[Si](C)(C)C)=CN1[Si](C)(C)C	2343.2	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,2TMS,isomer #2	CC(=O)C1=NC(C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)=C[NH]1	2221.3	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,2TMS,isomer #3	CC(=O)C1=NC(C(O[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C)=C[NH]1	2222.9	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,2TMS,isomer #4	CC(=O)C1=NC(C(O[Si](C)(C)C)C(O)C(O)CO)=CN1[Si](C)(C)C	2291.6	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,2TMS,isomer #5	CC(=O)C1=NC(C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=C[NH]1	2202.8	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,2TMS,isomer #6	CC(=O)C1=NC(C(O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)=C[NH]1	2219.4	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,2TMS,isomer #7	CC(=O)C1=NC(C(O)C(O[Si](C)(C)C)C(O)CO)=CN1[Si](C)(C)C	2282.2	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,2TMS,isomer #8	CC(=O)C1=NC(C(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)=C[NH]1	2264.5	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,2TMS,isomer #9	CC(=O)C1=NC(C(O)C(O)C(CO)O[Si](C)(C)C)=CN1[Si](C)(C)C	2329.4	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,3TMS,isomer #1	CC(=O)C1=NC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=C[NH]1	2195.5	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,3TMS,isomer #10	CC(=O)C1=NC(C(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)=CN1[Si](C)(C)C	2320.5	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,3TMS,isomer #2	CC(=O)C1=NC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)=C[NH]1	2192.2	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,3TMS,isomer #3	CC(=O)C1=NC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO)=CN1[Si](C)(C)C	2250.5	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,3TMS,isomer #4	CC(=O)C1=NC(C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)=C[NH]1	2217.9	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,3TMS,isomer #5	CC(=O)C1=NC(C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C)=CN1[Si](C)(C)C	2305.1	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,3TMS,isomer #6	CC(=O)C1=NC(C(O[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C)=CN1[Si](C)(C)C	2294.2	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,3TMS,isomer #7	CC(=O)C1=NC(C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)=C[NH]1	2189.0	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,3TMS,isomer #8	CC(=O)C1=NC(C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=CN1[Si](C)(C)C	2291.4	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,3TMS,isomer #9	CC(=O)C1=NC(C(O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)=CN1[Si](C)(C)C	2291.7	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,4TMS,isomer #1	CC(=O)C1=NC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)=C[NH]1	2207.3	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,4TMS,isomer #2	CC(=O)C1=NC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C)=CN1[Si](C)(C)C	2313.2	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,4TMS,isomer #3	CC(=O)C1=NC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C)=CN1[Si](C)(C)C	2297.5	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,4TMS,isomer #4	CC(=O)C1=NC(C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C)=CN1[Si](C)(C)C	2317.5	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,4TMS,isomer #5	CC(=O)C1=NC(C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)=CN1[Si](C)(C)C	2301.9	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,5TMS,isomer #1	CC(=O)C1=NC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)=CN1[Si](C)(C)C	2352.0	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,5TMS,isomer #1	CC(=O)C1=NC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C)=CN1[Si](C)(C)C	2295.7	Standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,1TBDMS,isomer #1	CC(=O)C1=NC(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)=C[NH]1	2505.7	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,1TBDMS,isomer #2	CC(=O)C1=NC(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)=C[NH]1	2493.9	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,1TBDMS,isomer #3	CC(=O)C1=NC(C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)=C[NH]1	2544.6	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,1TBDMS,isomer #4	CC(=O)C1=NC(C(O)C(O)C(O)CO[Si](C)(C)C(C)(C)C)=C[NH]1	2537.8	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,1TBDMS,isomer #5	CC(=O)C1=NC(C(O)C(O)C(O)CO)=CN1[Si](C)(C)C(C)(C)C	2589.4	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,2TBDMS,isomer #1	CC(=O)C1=NC(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)=C[NH]1	2677.7	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,2TBDMS,isomer #10	CC(=O)C1=NC(C(O)C(O)C(O)CO[Si](C)(C)C(C)(C)C)=CN1[Si](C)(C)C(C)(C)C	2800.0	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,2TBDMS,isomer #2	CC(=O)C1=NC(C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C)=C[NH]1	2691.5	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,2TBDMS,isomer #3	CC(=O)C1=NC(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C)=C[NH]1	2691.9	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,2TBDMS,isomer #4	CC(=O)C1=NC(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO)=CN1[Si](C)(C)C(C)(C)C	2802.5	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,2TBDMS,isomer #5	CC(=O)C1=NC(C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)=C[NH]1	2686.9	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,2TBDMS,isomer #6	CC(=O)C1=NC(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C)=C[NH]1	2676.7	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,2TBDMS,isomer #7	CC(=O)C1=NC(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO)=CN1[Si](C)(C)C(C)(C)C	2771.6	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,2TBDMS,isomer #8	CC(=O)C1=NC(C(O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C[NH]1	2709.3	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,2TBDMS,isomer #9	CC(=O)C1=NC(C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C)=CN1[Si](C)(C)C(C)(C)C	2794.3	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,3TBDMS,isomer #1	CC(=O)C1=NC(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)=C[NH]1	2853.1	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,3TBDMS,isomer #10	CC(=O)C1=NC(C(O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CN1[Si](C)(C)C(C)(C)C	2964.0	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,3TBDMS,isomer #2	CC(=O)C1=NC(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C)=C[NH]1	2859.8	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,3TBDMS,isomer #3	CC(=O)C1=NC(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO)=CN1[Si](C)(C)C(C)(C)C	2948.3	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,3TBDMS,isomer #4	CC(=O)C1=NC(C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C[NH]1	2877.1	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,3TBDMS,isomer #5	CC(=O)C1=NC(C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C)=CN1[Si](C)(C)C(C)(C)C	2973.0	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,3TBDMS,isomer #6	CC(=O)C1=NC(C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C)=CN1[Si](C)(C)C(C)(C)C	2970.8	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,3TBDMS,isomer #7	CC(=O)C1=NC(C(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C[NH]1	2849.0	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,3TBDMS,isomer #8	CC(=O)C1=NC(C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)=CN1[Si](C)(C)C(C)(C)C	2948.5	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,3TBDMS,isomer #9	CC(=O)C1=NC(C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C)=CN1[Si](C)(C)C(C)(C)C	2941.1	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,4TBDMS,isomer #1	CC(=O)C1=NC(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C[NH]1	3032.3	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,4TBDMS,isomer #2	CC(=O)C1=NC(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C)=CN1[Si](C)(C)C(C)(C)C	3154.5	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,4TBDMS,isomer #3	CC(=O)C1=NC(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C)=CN1[Si](C)(C)C(C)(C)C	3152.6	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,4TBDMS,isomer #4	CC(=O)C1=NC(C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CN1[Si](C)(C)C(C)(C)C	3169.9	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,4TBDMS,isomer #5	CC(=O)C1=NC(C(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CN1[Si](C)(C)C(C)(C)C	3129.4	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,5TBDMS,isomer #1	CC(=O)C1=NC(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CN1[Si](C)(C)C(C)(C)C	3315.6	Semi standard non polar	33892256
(1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole,5TBDMS,isomer #1	CC(=O)C1=NC(C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CN1[Si](C)(C)C(C)(C)C	3219.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9410000000-6f81d33ec46348a6670b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole GC-MS (4 TMS) - 70eV, Positive	splash10-0zi0-9362880000-793c4c9a336f9126544c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	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 - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole 10V, Positive-QTOF	splash10-01q9-1290000000-0c3d5d11e1898afd5b2e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole 20V, Positive-QTOF	splash10-03di-9520000000-023ec9ef882532cb3ce9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole 40V, Positive-QTOF	splash10-052f-9200000000-eb8af1529e093cae92fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole 10V, Negative-QTOF	splash10-016r-3930000000-b69b84ad22be62b2db6f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole 20V, Negative-QTOF	splash10-05n0-6910000000-dac96e3396a5b10312f0	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole 40V, Negative-QTOF	splash10-0a4l-9200000000-c5fe541de14c5eff25ef	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole 10V, Negative-QTOF	splash10-0udi-0900000000-ee30048914e42ad2efed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole 20V, Negative-QTOF	splash10-100a-9800000000-8a27082fc9a72e5b5e46	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole 40V, Negative-QTOF	splash10-014l-9100000000-88538fb2e663d366b005	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole 10V, Positive-QTOF	splash10-01qa-0590000000-3a40b339d6694b317089	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole 20V, Positive-QTOF	splash10-03di-3910000000-ab7ffd2a0714046da36c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole 40V, Positive-QTOF	splash10-00dm-9200000000-ebae3130a972f931b3e6	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB000960

KNApSAcK ID

Not Available

Chemspider ID

157173

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole (HMDB0029756)

MOL for HMDB0029756 ((1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole)

3D MOL for HMDB0029756 ((1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole)

3D SDF for HMDB0029756 ((1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole)

3D-SDF for HMDB0029756 ((1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole)

PDB for HMDB0029756 ((1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole)

3D PDB for HMDB0029756 ((1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole)

SMILES for HMDB0029756 ((1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole)

INCHI for HMDB0029756 ((1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole)

Structure for HMDB0029756 ((1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole)

3D Structure for HMDB0029756 ((1R,2S,3R)-2-Acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra