Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:04:49 UTC

Update Date

2021-09-26 23:04:40 UTC

HMDB ID

HMDB0252230

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fenyramidol

Description

Fenyramidol belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring. Based on a literature review a small amount of articles have been published on Fenyramidol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fenyramidol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fenyramidol 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

HMDB0252230
     RDKit          3D
Fenyramidol
 30 31  0  0  0  0  0  0  0  0999 V2000
    1.0782    2.0769    0.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    0.8444   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652    0.1079   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292    0.8802   -0.4365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545    0.3888   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    1.1104   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9948    0.6030   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0966   -0.6361    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -1.3478    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7724   -0.8091    0.3973 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078    0.0962   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -1.2496    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087   -1.8708    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -1.1791    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115    0.1717    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    0.7806   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    2.1564    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060    1.1236   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -0.8423   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -0.1582    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697    1.8078   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    2.0729   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8883    1.1391   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0499   -1.1016    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827   -2.3161    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -1.8141    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715   -2.9353    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6367   -1.6554    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6613    0.7120    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    1.8436   -0.3841 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
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10  5  1  0
 16 11  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
M  END

  Mrv1652306231722412D          

 16 17  0  0  0  0            999 V2000
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252230

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CNC1=CC=CC=N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O/c16-12(11-6-2-1-3-7-11)10-15-13-8-4-5-9-14-13/h1-9,12,16H,10H2,(H,14,15)

> <INCHI_KEY>
ZEAJXCPGHPJVNP-UHFFFAOYSA-N

> <FORMULA>
C13H14N2O

> <MOLECULAR_WEIGHT>
214.268

> <EXACT_MASS>
214.110613079

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.711184515676653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-phenyl-2-[(pyridin-2-yl)amino]ethan-1-ol

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.9169472216666663

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.10411357794898

> <JCHEM_PKA_STRONGEST_BASIC>
6.611929339663191

> <JCHEM_POLAR_SURFACE_AREA>
45.150000000000006

> <JCHEM_REFRACTIVITY>
64.9835

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenyramidol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252230
     RDKit          3D
Fenyramidol
 30 31  0  0  0  0  0  0  0  0999 V2000
    1.0782    2.0769    0.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    0.8444   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652    0.1079   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292    0.8802   -0.4365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545    0.3888   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    1.1104   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9948    0.6030   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0966   -0.6361    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -1.3478    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7724   -0.8091    0.3973 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078    0.0962   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -1.2496    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087   -1.8708    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -1.1791    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115    0.1717    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    0.7806   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    2.1564    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060    1.1236   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -0.8423   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -0.1582    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697    1.8078   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    2.0729   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8883    1.1391   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0499   -1.1016    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827   -2.3161    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -1.8141    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715   -2.9353    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6367   -1.6554    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6613    0.7120    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    1.8436   -0.3841 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
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10  5  1  0
 16 11  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
M  END

HEADER    PROTEIN                                 23-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUN-17         0                                  
HETATM    1  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       9.336  -0.770   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       4.001  -2.310   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   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    7                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0252230
HETATM    1  O1  UNL     1       1.078   2.077   0.261  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.079   0.844  -0.432  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.165   0.108  -0.066  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.329   0.880  -0.436  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.655   0.389  -0.189  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.751   1.110  -0.535  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.995   0.603  -0.280  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.097  -0.636   0.326  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.969  -1.348   0.667  1.00  0.00           C  
HETATM   10  N2  UNL     1      -2.772  -0.809   0.397  1.00  0.00           N  
HETATM   11  C8  UNL     1       2.308   0.096  -0.129  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.301  -1.250   0.172  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.509  -1.871   0.445  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.688  -1.179   0.420  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.711   0.172   0.119  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.504   0.781  -0.150  1.00  0.00           C  
HETATM   17  H1  UNL     1       1.907   2.156   0.791  1.00  0.00           H  
HETATM   18  H2  UNL     1       1.006   1.124  -1.509  1.00  0.00           H  
HETATM   19  H3  UNL     1      -0.175  -0.842  -0.665  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.183  -0.158   1.020  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.170   1.808  -0.891  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.621   2.073  -1.006  1.00  0.00           H  
HETATM   23  H7  UNL     1      -5.888   1.139  -0.537  1.00  0.00           H  
HETATM   24  H8  UNL     1      -6.050  -1.102   0.559  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.983  -2.316   1.141  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.394  -1.814   0.199  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.472  -2.935   0.680  1.00  0.00           H  
HETATM   28  H12 UNL     1       5.637  -1.655   0.632  1.00  0.00           H  
HETATM   29  H13 UNL     1       5.661   0.712   0.103  1.00  0.00           H  
HETATM   30  H14 UNL     1       3.547   1.844  -0.384  1.00  0.00           H  
CONECT    1    2   17
CONECT    2    3   11   18
CONECT    3    4   19   20
CONECT    4    5   21
CONECT    5    6    6   10
CONECT    6    7   22
CONECT    7    8    8   23
CONECT    8    9   24
CONECT    9   10   10   25
CONECT   11   12   12   16
CONECT   12   13   26
CONECT   13   14   14   27
CONECT   14   15   28
CONECT   15   16   16   29
CONECT   16   30
END

HMDB0252230
     RDKit          3D
Fenyramidol
 30 31  0  0  0  0  0  0  0  0999 V2000
    1.0782    2.0769    0.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    0.8444   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652    0.1079   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292    0.8802   -0.4365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545    0.3888   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    1.1104   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9948    0.6030   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0966   -0.6361    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -1.3478    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7724   -0.8091    0.3973 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078    0.0962   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -1.2496    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087   -1.8708    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -1.1791    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115    0.1717    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    0.7806   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    2.1564    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060    1.1236   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -0.8423   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -0.1582    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697    1.8078   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    2.0729   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8883    1.1391   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0499   -1.1016    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827   -2.3161    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -1.8141    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715   -2.9353    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6367   -1.6554    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6613    0.7120    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    1.8436   -0.3841 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
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10  5  1  0
 16 11  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 12 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 Stereo Labels

Synonyms

Value	Source
Phenyramidol	HMDB
2-(beta-Hydroxyphenethylamino)pyridine hydrochloride	HMDB
FENYRAMIDOL	ChEMBL

Chemical Formula

C₁₃H₁₄N₂O

Average Molecular Weight

214.268

Monoisotopic Molecular Weight

214.110613079

IUPAC Name

1-phenyl-2-[(pyridin-2-yl)amino]ethan-1-ol

Traditional Name

phenyramidol

CAS Registry Number

Not Available

SMILES

OC(CNC1=CC=CC=N1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C13H14N2O/c16-12(11-6-2-1-3-7-11)10-15-13-8-4-5-9-14-13/h1-9,12,16H,10H2,(H,14,15)

InChI Key

ZEAJXCPGHPJVNP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Aminopyridines and derivatives

Direct Parent

Aminopyridines and derivatives

Alternative Parents

Substituents

Aminopyridine
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Benzenoid
Imidolactam
Heteroaromatic compound
Secondary alcohol
Secondary amine
Azacycle
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic alcohol
Amine
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 (HMDB: HMDB0252230)

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	2.01	ALOGPS
logP	1.92	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	14.1	ChemAxon
pKa (Strongest Basic)	6.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	45.15 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	64.98 m³·mol⁻¹	ChemAxon
Polarizability	23.71 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	146.583	30932474
DeepCCS	[M-H]-	144.188	30932474
DeepCCS	[M-2H]-	178.013	30932474
DeepCCS	[M+Na]+	152.815	30932474
AllCCS	[M+H]+	150.6	32859911
AllCCS	[M+H-H2O]+	146.5	32859911
AllCCS	[M+NH4]+	154.5	32859911
AllCCS	[M+Na]+	155.6	32859911
AllCCS	[M-H]-	152.6	32859911
AllCCS	[M+Na-2H]-	152.6	32859911
AllCCS	[M+HCOO]-	152.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fenyramidol	OC(CNC1=CC=CC=N1)C1=CC=CC=C1	3035.7	Standard polar	33892256
Fenyramidol	OC(CNC1=CC=CC=N1)C1=CC=CC=C1	1961.3	Standard non polar	33892256
Fenyramidol	OC(CNC1=CC=CC=N1)C1=CC=CC=C1	2006.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fenyramidol,2TMS,isomer #1	C[Si](C)(C)OC(CN(C1=CC=CC=N1)[Si](C)(C)C)C1=CC=CC=C1	1912.8	Semi standard non polar	33892256
Fenyramidol,2TMS,isomer #1	C[Si](C)(C)OC(CN(C1=CC=CC=N1)[Si](C)(C)C)C1=CC=CC=C1	1975.9	Standard non polar	33892256
Fenyramidol,2TMS,isomer #1	C[Si](C)(C)OC(CN(C1=CC=CC=N1)[Si](C)(C)C)C1=CC=CC=C1	2439.4	Standard polar	33892256
Fenyramidol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN(C1=CC=CC=N1)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2324.4	Semi standard non polar	33892256
Fenyramidol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN(C1=CC=CC=N1)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2393.8	Standard non polar	33892256
Fenyramidol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN(C1=CC=CC=N1)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2671.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Fenyramidol EI-B (Non-derivatized)	splash10-0a4i-6900000000-d9b37fd7b9c02cab5313	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenyramidol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-6900000000-deb4ed85c87dea4ed8d1	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenyramidol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenyramidol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenyramidol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenyramidol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenyramidol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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 - Fenyramidol 10V, Positive-QTOF	splash10-00kb-0950000000-88c339c6b83751e71e7a	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenyramidol 20V, Positive-QTOF	splash10-0002-2910000000-1db642a22f0d2df859c7	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenyramidol 40V, Positive-QTOF	splash10-0f6t-9500000000-b01868ca35431d276468	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenyramidol 10V, Negative-QTOF	splash10-03di-3390000000-d99e86afc17335328127	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenyramidol 20V, Negative-QTOF	splash10-0006-9310000000-7be77030e3016bf5cec1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenyramidol 40V, Negative-QTOF	splash10-002f-9200000000-f247cada4ca794a55590	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenyramidol 10V, Positive-QTOF	splash10-0002-0930000000-0d191b62615411f5fef8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenyramidol 20V, Positive-QTOF	splash10-0002-5910000000-ef50cf89f089474d3c19	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenyramidol 40V, Positive-QTOF	splash10-002f-9300000000-bc0342d463523e8924b3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenyramidol 10V, Negative-QTOF	splash10-03di-3290000000-d2a4302192235c97825a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenyramidol 20V, Negative-QTOF	splash10-0006-9200000000-3309109dd0a154fafc18	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenyramidol 40V, Negative-QTOF	splash10-0006-9300000000-30992cfc7e1fe0e5e4e2	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

DB13414

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9098

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fenyramidol

METLIN ID

Not Available

PubChem Compound

9470

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 Fenyramidol (HMDB0252230)

MOL for HMDB0252230 (Fenyramidol)

3D MOL for HMDB0252230 (Fenyramidol)

3D SDF for HMDB0252230 (Fenyramidol)

3D-SDF for HMDB0252230 (Fenyramidol)

PDB for HMDB0252230 (Fenyramidol)

3D PDB for HMDB0252230 (Fenyramidol)

SMILES for HMDB0252230 (Fenyramidol)

INCHI for HMDB0252230 (Fenyramidol)

Structure for HMDB0252230 (Fenyramidol)

3D Structure for HMDB0252230 (Fenyramidol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra