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Showing metabocard for 4-(2-Pyridylazo)resorcinol (HMDB0246287)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:19:02 UTC
Update Date2021-09-26 22:55:16 UTC
HMDB IDHMDB0246287
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-(2-Pyridylazo)resorcinol
Description4-(2-Pyridylazo)resorcinol belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. Based on a literature review very few articles have been published on 4-(2-Pyridylazo)resorcinol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(2-pyridylazo)resorcinol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(2-Pyridylazo)resorcinol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246287 (4-(2-Pyridylazo)resorcinol)


  Mrv1652309112101192D          

 16 17  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
  7  5  1  4  0  0  0
  7  8  2  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
 10 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246287 (4-(2-Pyridylazo)resorcinol)

HMDB0246287
     RDKit          3D
4-(2-Pyridylazo)resorcinol
 25 26  0  0  0  0  0  0  0  0999 V2000
   -5.4587    0.6176    1.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902    0.4999    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1840    1.4369    1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275    1.3293    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915    0.2390    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359    0.0523   -0.1810 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220    0.4756    0.5662 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745    0.2302    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105   -1.0326    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932   -1.2827   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -0.2218   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223    1.0397   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    1.2290   -0.3144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951   -0.7018   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147   -1.8130   -1.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6523   -0.5747   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235   -0.0674    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404    2.2817    1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    2.0469    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943   -1.8361    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348   -2.2531   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8854   -0.3554   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9464    1.8688   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278   -1.8929   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707   -1.3154   -0.3585 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  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  1  0
 14 15  1  0
 14 16  2  0
 16  2  1  0
 13  8  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 15 24  1  0
 16 25  1  0
M  END
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3D SDF for HMDB0246287 (4-(2-Pyridylazo)resorcinol)


  Mrv1652309112101192D          

 16 17  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
  7  5  1  4  0  0  0
  7  8  2  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
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246287

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(O)=C(C=C1)N=NC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H9N3O2/c15-8-4-5-9(10(16)7-8)13-14-11-3-1-2-6-12-11/h1-7,15-16H

> <INCHI_KEY>
RJNYNDHYSJRRDW-UHFFFAOYSA-N

> <FORMULA>
C11H9N3O2

> <MOLECULAR_WEIGHT>
215.212

> <EXACT_MASS>
215.069476542

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.65880365738302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(pyridin-2-yl)diazen-1-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
3.148793949

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.675167435678308

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.515163068518712

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2085502873619044

> <JCHEM_POLAR_SURFACE_AREA>
78.07000000000001

> <JCHEM_REFRACTIVITY>
62.495400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(pyridin-2-yl)diazen-1-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246287 (4-(2-Pyridylazo)resorcinol)

HMDB0246287
     RDKit          3D
4-(2-Pyridylazo)resorcinol
 25 26  0  0  0  0  0  0  0  0999 V2000
   -5.4587    0.6176    1.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902    0.4999    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1840    1.4369    1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275    1.3293    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915    0.2390    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359    0.0523   -0.1810 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220    0.4756    0.5662 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745    0.2302    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105   -1.0326    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932   -1.2827   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -0.2218   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223    1.0397   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    1.2290   -0.3144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951   -0.7018   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147   -1.8130   -1.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6523   -0.5747   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235   -0.0674    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404    2.2817    1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    2.0469    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943   -1.8361    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348   -2.2531   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8854   -0.3554   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9464    1.8688   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278   -1.8929   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707   -1.3154   -0.3585 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  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  1  0
 14 15  1  0
 14 16  2  0
 16  2  1  0
 13  8  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 15 24  1  0
 16 25  1  0
M  END
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PDB for HMDB0246287 (4-(2-Pyridylazo)resorcinol)

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       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12                                                            
CONECT   16   10                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0246287 (4-(2-Pyridylazo)resorcinol)

COMPND    HMDB0246287
HETATM    1  O1  UNL     1      -5.459   0.618   1.029  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.090   0.500   0.739  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.184   1.437   1.186  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.828   1.329   0.905  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.392   0.239   0.150  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.036   0.052  -0.181  1.00  0.00           N  
HETATM    7  N2  UNL     1       0.922   0.476   0.566  1.00  0.00           N  
HETATM    8  C5  UNL     1       2.275   0.230   0.131  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.811  -1.033   0.157  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.093  -1.283  -0.252  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.868  -0.222  -0.706  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.322   1.040  -0.728  1.00  0.00           C  
HETATM   13  N3  UNL     1       3.057   1.229  -0.314  1.00  0.00           N  
HETATM   14  C10 UNL     1      -2.295  -0.702  -0.300  1.00  0.00           C  
HETATM   15  O2  UNL     1      -1.915  -1.813  -1.059  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.652  -0.575  -0.006  1.00  0.00           C  
HETATM   17  H1  UNL     1      -6.124  -0.067   0.703  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.540   2.282   1.774  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.096   2.047   1.241  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.194  -1.836   0.511  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.535  -2.253  -0.243  1.00  0.00           H  
HETATM   22  H6  UNL     1       5.885  -0.355  -1.042  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.946   1.869  -1.089  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.928  -1.893  -1.264  1.00  0.00           H  
HETATM   25  H9  UNL     1      -4.371  -1.315  -0.359  1.00  0.00           H  
CONECT    1    2   17
CONECT    2    3    3   16
CONECT    3    4   18
CONECT    4    5    5   19
CONECT    5    6   14
CONECT    6    7    7
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   20
CONECT   10   11   11   21
CONECT   11   12   22
CONECT   12   13   13   23
CONECT   14   15   16   16
CONECT   15   24
CONECT   16   25
END
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SMILES for HMDB0246287 (4-(2-Pyridylazo)resorcinol)

OC1=CC(O)=C(C=C1)N=NC1=CC=CC=N1
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INCHI for HMDB0246287 (4-(2-Pyridylazo)resorcinol)

InChI=1S/C11H9N3O2/c15-8-4-5-9(10(16)7-8)13-14-11-3-1-2-6-12-11/h1-7,15-16H
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Synonyms
ValueSource
4-(2-Pyridylazo)resorcinol disodium saltHMDB
4-(2-Pyridylazo)resorcinol sodium saltHMDB
Chemical FormulaC11H9N3O2
Average Molecular Weight215.212
Monoisotopic Molecular Weight215.069476542
IUPAC Name4-[2-(pyridin-2-yl)diazen-1-yl]benzene-1,3-diol
Traditional Name4-[2-(pyridin-2-yl)diazen-1-yl]benzene-1,3-diol
CAS Registry NumberNot Available
SMILES
OC1=CC(O)=C(C=C1)N=NC1=CC=CC=N1
InChI Identifier
InChI=1S/C11H9N3O2/c15-8-4-5-9(10(16)7-8)13-14-11-3-1-2-6-12-11/h1-7,15-16H
InChI KeyRJNYNDHYSJRRDW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentResorcinols
Alternative Parents
Substituents
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Pyridine
  • Heteroaromatic compound
  • Azo compound
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.52ALOGPS
logP3.15ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)8.52ChemAxon
pKa (Strongest Basic)-0.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area78.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity62.5 m³·mol⁻¹ChemAxon
Polarizability21.66 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+144.29230932474
DeepCCS[M-H]-141.92330932474
DeepCCS[M-2H]-176.13630932474
DeepCCS[M+Na]+150.82330932474
AllCCS[M+H]+147.732859911
AllCCS[M+H-H2O]+143.532859911
AllCCS[M+NH4]+151.632859911
AllCCS[M+Na]+152.732859911
AllCCS[M-H]-147.832859911
AllCCS[M+Na-2H]-147.432859911
AllCCS[M+HCOO]-147.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-(2-Pyridylazo)resorcinolOC1=CC(O)=C(C=C1)N=NC1=CC=CC=N12802.4Standard polar33892256
4-(2-Pyridylazo)resorcinolOC1=CC(O)=C(C=C1)N=NC1=CC=CC=N12203.8Standard non polar33892256
4-(2-Pyridylazo)resorcinolOC1=CC(O)=C(C=C1)N=NC1=CC=CC=N12212.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-(2-Pyridylazo)resorcinol GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-5910000000-fd637085b0cb7d29d04a2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(2-Pyridylazo)resorcinol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(2-Pyridylazo)resorcinol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(2-Pyridylazo)resorcinol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(2-Pyridylazo)resorcinol GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(2-Pyridylazo)resorcinol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(2-Pyridylazo)resorcinol GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(2-Pyridylazo)resorcinol GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(2-Pyridylazo)resorcinol 10V, Positive-QTOFsplash10-014i-0090000000-c09586cb3c73fdb1afd72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(2-Pyridylazo)resorcinol 20V, Positive-QTOFsplash10-014i-0690000000-17570a61f37a45ff318d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(2-Pyridylazo)resorcinol 40V, Positive-QTOFsplash10-00fr-8900000000-be29abad68585d5bdfe32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(2-Pyridylazo)resorcinol 10V, Negative-QTOFsplash10-03di-0090000000-e49feeb238d1ace48f0c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(2-Pyridylazo)resorcinol 20V, Negative-QTOFsplash10-03di-1790000000-2b69a6ca7f08f59ad49d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(2-Pyridylazo)resorcinol 40V, Negative-QTOFsplash10-0006-9500000000-b5816374f56f7194cfe12021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID21171803
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound65069
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]