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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:10:01 UTC

Update Date

2021-09-26 23:02:45 UTC

HMDB ID

HMDB0251002

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Denzimol

Description

Denzimol, also known as phep-heiz, belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review a small amount of articles have been published on Denzimol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Denzimol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Denzimol 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

HMDB0251002
     RDKit          3D
Denzimol
 42 44  0  0  0  0  0  0  0  0999 V2000
   -3.3521    1.6693    1.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840    0.9637   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807   -0.3001    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4793   -0.0526    0.3437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5166    0.1376   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6774    0.3398    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3067    0.2653    1.5480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9854    0.0293    1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467    0.5656   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070    0.0427    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191   -0.3484    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -0.2202   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239   -0.6385   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305    0.4966   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359    0.0197   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1888   -0.5316    1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -0.9618    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2021   -0.8701   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5681   -0.3196   -1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618    0.1101   -1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    0.3009   -1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    0.6944   -1.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339    2.2058    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5846    1.6003   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082   -0.9122    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601   -0.8491   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4358    0.1303   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6895    0.5228   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3951   -0.0819    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   -0.0735    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730   -0.7552    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -1.4408    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207   -1.0838   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732    0.8126    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459    1.3772   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -0.6286    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9649   -1.3865    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2344   -1.2059   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162   -0.2373   -2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395    0.5464   -2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    0.3895   -2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481    1.0982   -2.2362 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  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12 21  1  0
 21 22  2  0
  8  4  1  0
 22  9  1  0
 20 15  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
M  END


  Mrv1652309112110102D          

 22 24  0  0  0  0            999 V2000
   -1.4289   12.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.4340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.5286    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251002

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CN1C=CN=C1)C1=CC=C(CCC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O/c22-19(14-21-13-12-20-15-21)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-13,15,19,22H,6-7,14H2

> <INCHI_KEY>
IAWIJHCUEPVIOO-UHFFFAOYSA-N

> <FORMULA>
C19H20N2O

> <MOLECULAR_WEIGHT>
292.382

> <EXACT_MASS>
292.157563272

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.69525101762818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1H-imidazol-1-yl)-1-[4-(2-phenylethyl)phenyl]ethan-1-ol

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.7089527259999997

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.047619139625574

> <JCHEM_PKA_STRONGEST_BASIC>
6.76736863623634

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
88.8228

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
denzimol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0251002
     RDKit          3D
Denzimol
 42 44  0  0  0  0  0  0  0  0999 V2000
   -3.3521    1.6693    1.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840    0.9637   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807   -0.3001    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4793   -0.0526    0.3437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5166    0.1376   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6774    0.3398    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3067    0.2653    1.5480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9854    0.0293    1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467    0.5656   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070    0.0427    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191   -0.3484    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -0.2202   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239   -0.6385   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305    0.4966   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359    0.0197   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1888   -0.5316    1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -0.9618    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2021   -0.8701   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5681   -0.3196   -1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618    0.1101   -1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    0.3009   -1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    0.6944   -1.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339    2.2058    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5846    1.6003   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082   -0.9122    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601   -0.8491   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4358    0.1303   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6895    0.5228   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3951   -0.0819    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   -0.0735    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730   -0.7552    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -1.4408    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207   -1.0838   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732    0.8126    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459    1.3772   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -0.6286    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9649   -1.3865    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2344   -1.2059   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162   -0.2373   -2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395    0.5464   -2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    0.3895   -2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481    1.0982   -2.2362 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  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12 21  1  0
 21 22  2  0
  8  4  1  0
 22  9  1  0
 20 15  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667  22.640   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  21.870   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  20.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  19.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  20.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  21.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  18.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  17.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  15.710   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  14.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000  13.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  12.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  13.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  14.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  11.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000  10.320   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -0.000   8.780   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.246   7.875   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.770   6.410   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -0.770   6.410   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.246   7.875   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667  10.320   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17                                                       
CONECT   22   15                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0251002
HETATM    1  O1  UNL     1      -3.352   1.669   1.159  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.284   0.964  -0.053  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.081  -0.300   0.053  1.00  0.00           C  
HETATM    4  N1  UNL     1      -5.479  -0.053   0.344  1.00  0.00           N  
HETATM    5  C3  UNL     1      -6.517   0.138  -0.474  1.00  0.00           C  
HETATM    6  C4  UNL     1      -7.677   0.340   0.257  1.00  0.00           C  
HETATM    7  N2  UNL     1      -7.307   0.265   1.548  1.00  0.00           N  
HETATM    8  C5  UNL     1      -5.985   0.029   1.605  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.847   0.566  -0.206  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.207   0.043   0.908  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.119  -0.348   0.848  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.820  -0.220  -0.328  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.224  -0.639  -0.377  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.131   0.497  -0.018  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.536   0.020  -0.083  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.189  -0.532   1.006  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.493  -0.962   0.904  1.00  0.00           C  
HETATM   18  C15 UNL     1       7.202  -0.870  -0.257  1.00  0.00           C  
HETATM   19  C16 UNL     1       6.568  -0.320  -1.366  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.262   0.110  -1.260  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.175   0.301  -1.430  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.157   0.694  -1.373  1.00  0.00           C  
HETATM   23  H1  UNL     1      -2.534   2.206   1.276  1.00  0.00           H  
HETATM   24  H2  UNL     1      -3.585   1.600  -0.901  1.00  0.00           H  
HETATM   25  H3  UNL     1      -3.608  -0.912   0.870  1.00  0.00           H  
HETATM   26  H4  UNL     1      -3.960  -0.849  -0.911  1.00  0.00           H  
HETATM   27  H5  UNL     1      -6.436   0.130  -1.551  1.00  0.00           H  
HETATM   28  H6  UNL     1      -8.689   0.523  -0.137  1.00  0.00           H  
HETATM   29  H7  UNL     1      -5.395  -0.082   2.511  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.733  -0.073   1.859  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.573  -0.755   1.761  1.00  0.00           H  
HETATM   32  H10 UNL     1       2.377  -1.441   0.382  1.00  0.00           H  
HETATM   33  H11 UNL     1       2.521  -1.084  -1.348  1.00  0.00           H  
HETATM   34  H12 UNL     1       2.873   0.813   1.035  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.946   1.377  -0.645  1.00  0.00           H  
HETATM   36  H14 UNL     1       4.674  -0.629   1.953  1.00  0.00           H  
HETATM   37  H15 UNL     1       6.965  -1.387   1.780  1.00  0.00           H  
HETATM   38  H16 UNL     1       8.234  -1.206  -0.354  1.00  0.00           H  
HETATM   39  H17 UNL     1       7.116  -0.237  -2.302  1.00  0.00           H  
HETATM   40  H18 UNL     1       4.740   0.546  -2.115  1.00  0.00           H  
HETATM   41  H19 UNL     1       0.744   0.389  -2.333  1.00  0.00           H  
HETATM   42  H20 UNL     1      -1.648   1.098  -2.236  1.00  0.00           H  
CONECT    1    2   23
CONECT    2    3    9   24
CONECT    3    4   25   26
CONECT    4    5    8
CONECT    5    6    6   27
CONECT    6    7   28
CONECT    7    8    8
CONECT    8   29
CONECT    9   10   10   22
CONECT   10   11   30
CONECT   11   12   12   31
CONECT   12   13   21
CONECT   13   14   32   33
CONECT   14   15   34   35
CONECT   15   16   16   20
CONECT   16   17   36
CONECT   17   18   18   37
CONECT   18   19   38
CONECT   19   20   20   39
CONECT   20   40
CONECT   21   22   22   41
CONECT   22   42
END

HMDB0251002
     RDKit          3D
Denzimol
 42 44  0  0  0  0  0  0  0  0999 V2000
   -3.3521    1.6693    1.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840    0.9637   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807   -0.3001    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4793   -0.0526    0.3437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5166    0.1376   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6774    0.3398    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3067    0.2653    1.5480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9854    0.0293    1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467    0.5656   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070    0.0427    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191   -0.3484    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -0.2202   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239   -0.6385   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305    0.4966   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359    0.0197   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1888   -0.5316    1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -0.9618    0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2021   -0.8701   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5681   -0.3196   -1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618    0.1101   -1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    0.3009   -1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    0.6944   -1.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339    2.2058    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5846    1.6003   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082   -0.9122    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601   -0.8491   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4358    0.1303   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6895    0.5228   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3951   -0.0819    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   -0.0735    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730   -0.7552    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -1.4408    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207   -1.0838   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732    0.8126    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459    1.3772   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -0.6286    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9649   -1.3865    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2344   -1.2059   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162   -0.2373   -2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395    0.5464   -2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    0.3895   -2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481    1.0982   -2.2362 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  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12 21  1  0
 21 22  2  0
  8  4  1  0
 22  9  1  0
 20 15  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(beta-(4-(beta-Phenylethyl)phenyl)-beta-hydroxyethyl)imidazole	MeSH
PHEP-heiz	MeSH

Chemical Formula

C₁₉H₂₀N₂O

Average Molecular Weight

292.382

Monoisotopic Molecular Weight

292.157563272

IUPAC Name

2-(1H-imidazol-1-yl)-1-[4-(2-phenylethyl)phenyl]ethan-1-ol

Traditional Name

denzimol

CAS Registry Number

Not Available

SMILES

OC(CN1C=CN=C1)C1=CC=C(CCC2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C19H20N2O/c22-19(14-21-13-12-20-15-21)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-13,15,19,22H,6-7,14H2

InChI Key

IAWIJHCUEPVIOO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Monocyclic benzene moiety
N-substituted imidazole
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Aromatic alcohol
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
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)

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	3.31	ALOGPS
logP	3.71	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	14.05	ChemAxon
pKa (Strongest Basic)	6.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.05 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	88.82 m³·mol⁻¹	ChemAxon
Polarizability	33.7 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	169.594	30932474
DeepCCS	[M-H]-	167.237	30932474
DeepCCS	[M-2H]-	200.123	30932474
DeepCCS	[M+Na]+	175.688	30932474
AllCCS	[M+H]+	174.2	32859911
AllCCS	[M+H-H2O]+	170.6	32859911
AllCCS	[M+NH4]+	177.6	32859911
AllCCS	[M+Na]+	178.5	32859911
AllCCS	[M-H]-	177.2	32859911
AllCCS	[M+Na-2H]-	177.0	32859911
AllCCS	[M+HCOO]-	176.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Denzimol	OC(CN1C=CN=C1)C1=CC=C(CCC2=CC=CC=C2)C=C1	3755.1	Standard polar	33892256
Denzimol	OC(CN1C=CN=C1)C1=CC=C(CCC2=CC=CC=C2)C=C1	2378.0	Standard non polar	33892256
Denzimol	OC(CN1C=CN=C1)C1=CC=C(CCC2=CC=CC=C2)C=C1	2621.8	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 - Denzimol GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9630000000-90e9143d45b0bddb2978	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Denzimol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Denzimol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Denzimol GC-MS (TBDMS_1_1) - 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 - Denzimol 10V, Positive-QTOF	splash10-004i-0090000000-5beb30b1c14d867e5ff7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Denzimol 20V, Positive-QTOF	splash10-004i-1090000000-616069267fc6282c9584	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Denzimol 40V, Positive-QTOF	splash10-0apm-9650000000-4878c59cc2932a991c1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Denzimol 10V, Negative-QTOF	splash10-0006-0090000000-c627d70867574ada4b59	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Denzimol 20V, Negative-QTOF	splash10-00xu-5090000000-4cb001d89053d67a11b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Denzimol 40V, Negative-QTOF	splash10-014i-9330000000-a9a831842e56b410e574	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

48421

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53626

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 Denzimol (HMDB0251002)

MOL for HMDB0251002 (Denzimol)

3D MOL for HMDB0251002 (Denzimol)

3D SDF for HMDB0251002 (Denzimol)

3D-SDF for HMDB0251002 (Denzimol)

PDB for HMDB0251002 (Denzimol)

3D PDB for HMDB0251002 (Denzimol)

SMILES for HMDB0251002 (Denzimol)

INCHI for HMDB0251002 (Denzimol)

Structure for HMDB0251002 (Denzimol)

3D Structure for HMDB0251002 (Denzimol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra