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Showing metabocard for (3-Phenoxyphenyl)methanol (HMDB0245967)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:00:41 UTC
Update Date2021-09-26 22:54:44 UTC
HMDB IDHMDB0245967
Secondary Accession NumbersNone
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. This compound has been identified in human blood as reported by (PMID: 31557052 ). (3-phenoxyphenyl)methanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (3-Phenoxyphenyl)methanol 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 HMDB0245967 ((3-Phenoxyphenyl)methanol)


  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 HMDB0245967 ((3-Phenoxyphenyl)methanol)

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 HMDB0245967 ((3-Phenoxyphenyl)methanol)


  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>
HMDB0245967

> <DATABASE_NAME>
hmdb

> <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 HMDB0245967 ((3-Phenoxyphenyl)methanol)

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 HMDB0245967 ((3-Phenoxyphenyl)methanol)

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 HMDB0245967 ((3-Phenoxyphenyl)methanol)

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
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SMILES for HMDB0245967 ((3-Phenoxyphenyl)methanol)

OCC1=CC(OC2=CC=CC=C2)=CC=C1
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INCHI for HMDB0245967 ((3-Phenoxyphenyl)methanol)

InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Hydroxymethyl-3-phenoxybenzeneChEBI
3-(Hydroxymethyl)diphenyl etherChEBI
3-PBOHChEBI
3-PhenoxybenzenemethanolChEBI
3-Phenoxybenzyl alcoholChEBI
3-PhenoxybenzylalcoholChEBI
m-Phenoxybenzyl alcoholChEBI
Chemical FormulaC13H12O2
Average Molecular Weight200.2332
Monoisotopic Molecular Weight200.083729628
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
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentDiphenylethers
Alternative Parents
Substituents
  • Diphenylether
  • Diaryl ether
  • Phenoxy compound
  • Phenol ether
  • Benzyl alcohol
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
logP3ALOGPS
logP2.71ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)14.91ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity59.11 m³·mol⁻¹ChemAxon
Polarizability21.46 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+142.0630932474
DeepCCS[M-H]-139.67730932474
DeepCCS[M-2H]-174.35530932474
DeepCCS[M+Na]+149.37130932474
AllCCS[M+H]+144.532859911
AllCCS[M+H-H2O]+140.332859911
AllCCS[M+NH4]+148.532859911
AllCCS[M+Na]+149.632859911
AllCCS[M-H]-146.932859911
AllCCS[M+Na-2H]-146.832859911
AllCCS[M+HCOO]-146.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(3-Phenoxyphenyl)methanolOCC1=CC(OC2=CC=CC=C2)=CC=C12624.6Standard polar33892256
(3-Phenoxyphenyl)methanolOCC1=CC(OC2=CC=CC=C2)=CC=C11727.0Standard non polar33892256
(3-Phenoxyphenyl)methanolOCC1=CC(OC2=CC=CC=C2)=CC=C11817.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (3-Phenoxyphenyl)methanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-008l-3900000000-e5f6cd9a11456aee5b032021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3-Phenoxyphenyl)methanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3-Phenoxyphenyl)methanol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3-Phenoxyphenyl)methanol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0udi-9630000000-6ef0217ed77aee75c5aa2014-10-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - (3-Phenoxyphenyl)methanol 60V, Positive-QTOFsplash10-0uyi-4900000000-5d60178a3eb4dc964f642021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (3-Phenoxyphenyl)methanol 45V, Positive-QTOFsplash10-0089-0900000000-83a255c0f0b21a93a1e62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (3-Phenoxyphenyl)methanol 35V, Positive-QTOFsplash10-001i-0900000000-65e8aac5e9605eb7202a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (3-Phenoxyphenyl)methanol 35V, Positive-QTOFsplash10-001i-0900000000-ae500ba0c4f0e617d2632021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (3-Phenoxyphenyl)methanol 30V, Positive-QTOFsplash10-00e9-0900000000-bb8f2db2531466f0eae92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (3-Phenoxyphenyl)methanol 15V, Positive-QTOFsplash10-0089-0900000000-4ac098394b0e1c7c79a12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (3-Phenoxyphenyl)methanol 45V, Positive-QTOFsplash10-0f89-0900000000-a75d631a8632d9f4b1ac2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (3-Phenoxyphenyl)methanol 75V, Positive-QTOFsplash10-014i-9000000000-61cbd36354fa99b5cb082021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (3-Phenoxyphenyl)methanol 30V, Positive-QTOFsplash10-0089-0900000000-9f973f8f4c417e4c44a02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (3-Phenoxyphenyl)methanol 15V, Positive-QTOFsplash10-0089-0900000000-8665f3a5f6e9edb1bc932021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Phenoxyphenyl)methanol 10V, Positive-QTOFsplash10-0udi-0190000000-94ce37e4ce12a90b6daf2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Phenoxyphenyl)methanol 20V, Positive-QTOFsplash10-0udi-2690000000-78d7b782f9c193cc89772016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Phenoxyphenyl)methanol 40V, Positive-QTOFsplash10-0pb9-9400000000-8292d5bad0efe98515732016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Phenoxyphenyl)methanol 10V, Negative-QTOFsplash10-0002-0900000000-e003d03151652712e6a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Phenoxyphenyl)methanol 20V, Negative-QTOFsplash10-00kb-1900000000-d44cafa56bf610231aad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Phenoxyphenyl)methanol 40V, Negative-QTOFsplash10-0006-9200000000-37d46948fbe5d180ab0b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Phenoxyphenyl)methanol 10V, Positive-QTOFsplash10-0udi-1290000000-33fef5596b7189bf0f5e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Phenoxyphenyl)methanol 20V, Positive-QTOFsplash10-0f89-4960000000-bbba598aef85c261e5802021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Phenoxyphenyl)methanol 40V, Positive-QTOFsplash10-00pi-9600000000-5c465e4f53fe0d0045102021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Phenoxyphenyl)methanol 10V, Negative-QTOFsplash10-0002-0900000000-07491cf1f02557b69fb82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Phenoxyphenyl)methanol 20V, Negative-QTOFsplash10-0007-9800000000-a8325568ca273fde7cfe2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3-Phenoxyphenyl)methanol 40V, Negative-QTOFsplash10-0006-9000000000-debd9beed790a9bc91ab2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 ID24499
KEGG Compound IDC19800
BioCyc IDCPD-13113
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound26295
PDB IDNot Available
ChEBI ID62527
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 ]