Showing metabocard for (3-phenoxyphenyl)methanol (MMDBc0054061)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:49:29 UTC
Update Date2025-01-17 00:24:23 UTC
Metabolite IDMMDBc0054061
Metabolite Identification
Common Name(3-phenoxyphenyl)methanol
Description(3-Phenoxyphenyl)methanol, also known as 3-phenoxybenzyl alcohol or 3-phenoxybenzenemethanol, belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group (3-Phenoxyphenyl)methanol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on (3-Phenoxyphenyl)methanol.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9250ac8d18>


  Mrv0541 05031419002D          

 15 16  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   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
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    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
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f9250ac8d18>

HMDB0245967
     RDKit          3D
(3-Phenoxyphenyl)methanol
 27 28  0  0  0  0  0  0  0  0999 V2000
   -4.4508    0.0110   -1.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1299    0.6636   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -0.0303    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509   -1.0999    0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258   -1.7236    1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -1.3060    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736   -0.2440    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    0.2817   -0.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    0.2690   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106   -0.5778    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719   -0.4418    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484    0.5337   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    1.4014   -1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830    1.2571   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536    0.3724   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9285    0.6318   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8073    1.6973   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9134    0.6569    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0204   -1.4469    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -2.5723    2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189   -1.8110    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997   -1.3686    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662   -1.1118    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268    0.6037   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051    2.1621   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    1.9697   -1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914    1.2226   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  2  0
 15  3  1  0
 14  9  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f9250ac8d18>


  Mrv0541 05031419002D          

 15 16  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   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
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    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
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054061

> <DATABASE_NAME>
MIME

> <SMILES>
OCC1=CC(OC2=CC=CC=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2

> <INCHI_KEY>
KGANAERDZBAECK-UHFFFAOYSA-N

> <FORMULA>
C13H12O2

> <MOLECULAR_WEIGHT>
200.2332

> <EXACT_MASS>
200.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.45849715889461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-phenoxyphenyl)methanol

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.7061832316666665

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.90959471928823

> <JCHEM_PKA_STRONGEST_BASIC>
-2.838343269783328

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
59.11470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phenoxybenzyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9250ac8d18>

HMDB0245967
     RDKit          3D
(3-Phenoxyphenyl)methanol
 27 28  0  0  0  0  0  0  0  0999 V2000
   -4.4508    0.0110   -1.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1299    0.6636   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -0.0303    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509   -1.0999    0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258   -1.7236    1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -1.3060    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736   -0.2440    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    0.2817   -0.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    0.2690   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106   -0.5778    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719   -0.4418    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484    0.5337   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    1.4014   -1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830    1.2571   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536    0.3724   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9285    0.6318   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8073    1.6973   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9134    0.6569    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0204   -1.4469    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -2.5723    2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189   -1.8110    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997   -1.3686    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662   -1.1118    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268    0.6037   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051    2.1621   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    1.9697   -1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914    1.2226   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  2  0
 15  3  1  0
 14  9  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
M  END
Download

PDB for #<Metabolite:0x00007f9250ac8d18>

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   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   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    5    8                                                       
CONECT    5    4   11                                                       
CONECT    6    2   12                                                       
CONECT    7    3   12                                                       
CONECT    8    4   13                                                       
CONECT    9   11   13                                                       
CONECT   10   11   14                                                       
CONECT   11    5    9   10                                                  
CONECT   12    6    7   15                                                  
CONECT   13    8    9   15                                                  
CONECT   14   10                                                            
CONECT   15   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
Download

3D PDB for #<Metabolite:0x00007f9250ac8d18>

COMPND    HMDB0245967
HETATM    1  O1  UNL     1      -4.451   0.011  -1.658  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.130   0.664  -0.479  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.910  -0.030   0.067  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.051  -1.100   0.923  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.926  -1.724   1.414  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.657  -1.306   1.071  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.474  -0.244   0.221  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.653   0.282  -0.207  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.966   0.269  -0.207  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.811  -0.578   0.464  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.172  -0.442   0.345  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.748   0.534  -0.438  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.930   1.401  -1.125  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.583   1.257  -1.000  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.654   0.372  -0.263  1.00  0.00           C  
HETATM   16  H1  UNL     1      -4.929   0.632  -2.266  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.807   1.697  -0.772  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.913   0.657   0.274  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.020  -1.447   1.207  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.034  -2.572   2.093  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.219  -1.811   1.468  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.400  -1.369   1.098  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.866  -1.112   0.875  1.00  0.00           H  
HETATM   24  H9  UNL     1       5.827   0.604  -0.502  1.00  0.00           H  
HETATM   25  H10 UNL     1       4.405   2.162  -1.736  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.967   1.970  -1.565  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.591   1.223  -0.943  1.00  0.00           H  
CONECT    1    2   16
CONECT    2    3   17   18
CONECT    3    4    4   15
CONECT    4    5   19
CONECT    5    6    6   20
CONECT    6    7   21
CONECT    7    8   15   15
CONECT    8    9
CONECT    9   10   10   14
CONECT   10   11   22
CONECT   11   12   12   23
CONECT   12   13   24
CONECT   13   14   14   25
CONECT   14   26
CONECT   15   27
END
Download

SMILES for #<Metabolite:0x00007f9250ac8d18>

OCC1=CC(OC2=CC=CC=C2)=CC=C1
Download

INCHI for #<Metabolite:0x00007f9250ac8d18>

InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2
Download
Synonyms
ValueSource
1-Hydroxymethyl-3-phenoxybenzeneChEBI
3-(Hydroxymethyl)diphenyl etherChEBI
3-PBOHChEBI
3-PhenoxybenzenemethanolChEBI
3-Phenoxybenzyl alcoholChEBI
3-PhenoxybenzylalcoholChEBI
m-Phenoxybenzyl alcoholChEBI
Molecular FormulaC13H12O2
Average Mass200.2332
Monoisotopic Mass200.083729628
IUPAC Name(3-phenoxyphenyl)methanol
Traditional Name3-phenoxybenzyl alcohol
CAS Registry NumberNot Available
SMILES
OCC1=CC(OC2=CC=CC=C2)=CC=C1
InChI Identifier
InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2
InChI KeyKGANAERDZBAECK-UHFFFAOYSA-N