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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:55:34 UTC

Update Date

2022-03-07 03:17:47 UTC

HMDB ID

HMDB0061836

Secondary Accession Numbers

HMDB61836

Metabolite Identification

Common Name

bis(Benzyloxy)methane

Description

bis(Benzyloxy)methane, also known as preventol-D2, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. bis(Benzyloxy)methane is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0061836
     RDKit          3D
bis(Benzyloxy)methane
 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8658    1.4039   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    0.9262    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    0.1814    1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639   -0.1199    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -0.9307    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979   -1.1664   -0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -1.9380   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528   -2.2529   -1.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -1.1665   -1.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139   -0.2981   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549   -0.4960   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7680    0.3416    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532    1.4071    0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    1.6093    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186    0.7728   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881    0.3573   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411    1.1234   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680    2.0065   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2153    1.1718    2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -0.1724    2.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -0.5056    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -1.9448    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -1.3828    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717   -2.8600    0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290   -1.5528   -2.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0949   -0.5696   -2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5636   -1.3246   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8189    0.1997    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014    2.0732    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239    2.4524    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552    1.0201   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    0.1315   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    1.5030   -2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 17  1  1  0
 15 10  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
M  END


  Mrv0541 10081412322D          

 17 18  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    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
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    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
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061836

> <DATABASE_NAME>
hmdb

> <SMILES>
C(OCC1=CC=CC=C1)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O2/c1-3-7-14(8-4-1)11-16-13-17-12-15-9-5-2-6-10-15/h1-10H,11-13H2

> <INCHI_KEY>
JCTHGPXQXLMSDK-UHFFFAOYSA-N

> <FORMULA>
C15H16O2

> <MOLECULAR_WEIGHT>
228.2863

> <EXACT_MASS>
228.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.24154188194977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(benzyloxy)methoxy]methyl}benzene

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
3.636621103666667

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.028943655468762

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
68.09070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(benzyloxy)methoxy]methyl}benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0061836
     RDKit          3D
bis(Benzyloxy)methane
 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8658    1.4039   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    0.9262    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    0.1814    1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639   -0.1199    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -0.9307    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979   -1.1664   -0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -1.9380   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528   -2.2529   -1.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -1.1665   -1.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139   -0.2981   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549   -0.4960   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7680    0.3416    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532    1.4071    0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    1.6093    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186    0.7728   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881    0.3573   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411    1.1234   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680    2.0065   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2153    1.1718    2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -0.1724    2.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -0.5056    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -1.9448    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -1.3828    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717   -2.8600    0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290   -1.5528   -2.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0949   -0.5696   -2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5636   -1.3246   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8189    0.1997    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014    2.0732    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239    2.4524    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552    1.0201   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    0.1315   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    1.5030   -2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 17  1  1  0
 15 10  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
M  END

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   14                                                       
CONECT    8    4   14                                                       
CONECT    9    5   15                                                       
CONECT   10    6   15                                                       
CONECT   11   14   16                                                       
CONECT   12   15   17                                                       
CONECT   13   16   17                                                       
CONECT   14    7    8   11                                                  
CONECT   15    9   10   12                                                  
CONECT   16   11   13                                                       
CONECT   17   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0061836
HETATM    1  C1  UNL     1       4.866   1.404  -0.025  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.541   0.926   1.228  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.410   0.181   1.395  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.564  -0.120   0.349  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.370  -0.931   0.638  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.598  -1.166  -0.497  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.493  -1.938  -0.093  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.353  -2.253  -1.117  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.911  -1.167  -1.742  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.714  -0.298  -0.845  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.055  -0.496  -0.595  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.768   0.342   0.250  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.153   1.407   0.873  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.813   1.609   0.626  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.119   0.773  -0.213  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.888   0.357  -0.903  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.041   1.123  -1.104  1.00  0.00           C  
HETATM   18  H1  UNL     1       5.768   2.007  -0.197  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.215   1.172   2.036  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.202  -0.172   2.417  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.770  -0.506   1.466  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.737  -1.945   0.972  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.987  -1.383   0.733  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.072  -2.860   0.354  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.529  -1.553  -2.591  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.095  -0.570  -2.241  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.564  -1.325  -1.070  1.00  0.00           H  
HETATM   28  H11 UNL     1      -5.819   0.200   0.456  1.00  0.00           H  
HETATM   29  H12 UNL     1      -4.701   2.073   1.539  1.00  0.00           H  
HETATM   30  H13 UNL     1      -2.324   2.452   1.118  1.00  0.00           H  
HETATM   31  H14 UNL     1      -1.055   1.020  -0.343  1.00  0.00           H  
HETATM   32  H15 UNL     1       2.237   0.131  -1.734  1.00  0.00           H  
HETATM   33  H16 UNL     1       4.314   1.503  -2.058  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3   19
CONECT    3    4    4   20
CONECT    4    5   16
CONECT    5    6   21   22
CONECT    6    7
CONECT    7    8   23   24
CONECT    8    9
CONECT    9   10   25   26
CONECT   10   11   11   15
CONECT   11   12   27
CONECT   12   13   13   28
CONECT   13   14   29
CONECT   14   15   15   30
CONECT   15   31
CONECT   16   17   17   32
CONECT   17   33
END

HMDB0061836
     RDKit          3D
bis(Benzyloxy)methane
 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8658    1.4039   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    0.9262    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    0.1814    1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639   -0.1199    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -0.9307    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979   -1.1664   -0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -1.9380   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528   -2.2529   -1.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -1.1665   -1.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139   -0.2981   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549   -0.4960   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7680    0.3416    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532    1.4071    0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    1.6093    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186    0.7728   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881    0.3573   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411    1.1234   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680    2.0065   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2153    1.1718    2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -0.1724    2.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -0.5056    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -1.9448    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -1.3828    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717   -2.8600    0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290   -1.5528   -2.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0949   -0.5696   -2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5636   -1.3246   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8189    0.1997    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014    2.0732    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239    2.4524    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552    1.0201   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    0.1315   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    1.5030   -2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  2  0
 17  1  1  0
 15 10  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Preventol-D2	HMDB

Chemical Formula

C₁₅H₁₆O₂

Average Molecular Weight

228.2863

Monoisotopic Molecular Weight

228.115029756

IUPAC Name

{[(benzyloxy)methoxy]methyl}benzene

Traditional Name

{[(benzyloxy)methoxy]methyl}benzene

CAS Registry Number

Not Available

SMILES

C(OCC1=CC=CC=C1)OCC1=CC=CC=C1

InChI Identifier

InChI=1S/C15H16O2/c1-3-7-14(8-4-1)11-16-13-17-12-15-9-5-2-6-10-15/h1-10H,11-13H2

InChI Key

JCTHGPXQXLMSDK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 20809147)

Source

Exogenous

Exogenous (HMDB: HMDB0061836)

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
Water Solubility	0.0077 g/L	ALOGPS
logP	2.87	ALOGPS
logP	3.64	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	68.09 m³·mol⁻¹	ChemAxon
Polarizability	26.24 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	150.849	31661259
DarkChem	[M-H]-	151.565	31661259
DeepCCS	[M+H]+	148.565	30932474
DeepCCS	[M-H]-	146.204	30932474
DeepCCS	[M-2H]-	179.957	30932474
DeepCCS	[M+Na]+	154.799	30932474
AllCCS	[M+H]+	152.9	32859911
AllCCS	[M+H-H2O]+	148.9	32859911
AllCCS	[M+NH4]+	156.6	32859911
AllCCS	[M+Na]+	157.7	32859911
AllCCS	[M-H]-	158.5	32859911
AllCCS	[M+Na-2H]-	158.4	32859911
AllCCS	[M+HCOO]-	158.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.82 minutes	32390414
Predicted by Siyang on May 30, 2022	17.161 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.77 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2689.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	567.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	221.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	311.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	283.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	774.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	721.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	86.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1574.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	561.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1611.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	472.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	450.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	436.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	457.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	18.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
bis(Benzyloxy)methane	C(OCC1=CC=CC=C1)OCC1=CC=CC=C1	2618.5	Standard polar	33892256
bis(Benzyloxy)methane	C(OCC1=CC=CC=C1)OCC1=CC=CC=C1	1816.5	Standard non polar	33892256
bis(Benzyloxy)methane	C(OCC1=CC=CC=C1)OCC1=CC=CC=C1	1831.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - bis(Benzyloxy)methane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-2bad5d93a451afe1f051	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - bis(Benzyloxy)methane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - bis(Benzyloxy)methane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - bis(Benzyloxy)methane 10V, Positive-QTOF	splash10-002f-9270000000-2b1c4c3ac3a9c752b714	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - bis(Benzyloxy)methane 20V, Positive-QTOF	splash10-0006-9210000000-3cf003916075b222d4c3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - bis(Benzyloxy)methane 40V, Positive-QTOF	splash10-0006-9000000000-f79e125a179d7185ef40	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - bis(Benzyloxy)methane 10V, Negative-QTOF	splash10-004i-0090000000-797809fe89e773292986	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - bis(Benzyloxy)methane 20V, Negative-QTOF	splash10-004i-3690000000-14e351b4a1036e9d333d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - bis(Benzyloxy)methane 40V, Negative-QTOF	splash10-004i-9200000000-82ef7ffef333f6217afa	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - bis(Benzyloxy)methane 10V, Negative-QTOF	splash10-056r-5790000000-e9f55cb07e13d5cdf768	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - bis(Benzyloxy)methane 20V, Negative-QTOF	splash10-056u-9520000000-8eb7bcc1d4714d60bf22	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - bis(Benzyloxy)methane 40V, Negative-QTOF	splash10-004i-9000000000-fc58e0949de9ca4842ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - bis(Benzyloxy)methane 10V, Positive-QTOF	splash10-004l-5390000000-ca1ff64580f4fca80497	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - bis(Benzyloxy)methane 20V, Positive-QTOF	splash10-0006-9210000000-a1cb8417b3d64fd4d2aa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - bis(Benzyloxy)methane 40V, Positive-QTOF	splash10-0006-9000000000-47d2029de8830d06652e	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	20809147	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75979

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

Yun-Choi HS, Pyo MK, Park KM: Isolation of 3-O-(4'-hydroxybenzyl)-beta-sitosterol and 4-[4'-(4"-hydroxybenzyloxy)benzyloxy]benzyl methyl ether from fresh tubers of Gastrodia elata. Arch Pharm Res. 1998 Jun;21(3):357-60. [PubMed:9875458 ]
Ikeda Z, Oshima K, Matsubara S: Preparation and reaction of 2-aryl-3-silyl-1,3-butadiene. Org Lett. 2005 Oct 27;7(22):4859-61. [PubMed:16235907 ]

Showing metabocard for bis(Benzyloxy)methane (HMDB0061836)

MOL for HMDB0061836 (bis(Benzyloxy)methane)

3D MOL for HMDB0061836 (bis(Benzyloxy)methane)

3D SDF for HMDB0061836 (bis(Benzyloxy)methane)

3D-SDF for HMDB0061836 (bis(Benzyloxy)methane)

PDB for HMDB0061836 (bis(Benzyloxy)methane)

3D PDB for HMDB0061836 (bis(Benzyloxy)methane)

SMILES for HMDB0061836 (bis(Benzyloxy)methane)

INCHI for HMDB0061836 (bis(Benzyloxy)methane)

Structure for HMDB0061836 (bis(Benzyloxy)methane)

3D Structure for HMDB0061836 (bis(Benzyloxy)methane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra