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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-20 21:18:32 UTC

Update Date

2019-07-23 07:13:15 UTC

HMDB ID

HMDB0059945

Secondary Accession Numbers

HMDB59945

Metabolite Identification

Common Name

2-(4-Methylphenyl)-1,3-dioxan-5-ol

Description

2-(4-Methylphenyl)-1,3-dioxan-5-ol belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. 2-(4-Methylphenyl)-1,3-dioxan-5-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). These are compounds containing a benzene ring which bears a methane group.

Structure

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

HMDB0059945
     RDKit          3D
2-(4-Methylphenyl)-1,3-dioxan-5-ol
 28 29  0  0  0  0  0  0  0  0999 V2000
    4.8394    0.1690   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479    0.0371   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811   -0.4908   -1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101   -0.6109   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364   -0.2084    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -0.3318    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055    0.8540    0.6699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690    1.1962    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593    0.1440   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -0.2771    0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -1.0892   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5522   -0.6985   -1.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011    0.3200    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843    0.4413    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107   -0.4971   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1364    1.2193   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2601   -0.1681    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774   -0.8139   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978   -1.0294   -1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394   -1.1326    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134    2.0353   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1466    1.6872    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040    0.5529   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014    0.4908    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068   -1.4832   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -1.8225    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983    0.6415    1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2817    0.8651    1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 14  2  1  0
 12  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
M  END

?
  Mrv0541 03201314182D          

 14 15  0  0  0  0            999 V2000
    1.5263   -2.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -3.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407   -4.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9537   -3.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9537   -2.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407   -2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121   -2.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -4.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -5.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838   -5.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967   -5.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967   -4.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838   -3.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8126   -5.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  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
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059945

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C=C1)C1OCC(O)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c1-8-2-4-9(5-3-8)11-13-6-10(12)7-14-11/h2-5,10-12H,6-7H2,1H3

> <INCHI_KEY>
IIDQVIGMKXQUDM-UHFFFAOYSA-N

> <FORMULA>
C11H14O3

> <MOLECULAR_WEIGHT>
194.2271

> <EXACT_MASS>
194.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.05244684479312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methylphenyl)-1,3-dioxan-5-ol

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
1.839486618333333

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.667437124536164

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3816630017278815

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
52.4409

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methylphenyl)-1,3-dioxan-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0059945
     RDKit          3D
2-(4-Methylphenyl)-1,3-dioxan-5-ol
 28 29  0  0  0  0  0  0  0  0999 V2000
    4.8394    0.1690   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479    0.0371   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811   -0.4908   -1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101   -0.6109   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364   -0.2084    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -0.3318    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055    0.8540    0.6699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690    1.1962    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593    0.1440   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -0.2771    0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -1.0892   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5522   -0.6985   -1.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011    0.3200    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843    0.4413    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107   -0.4971   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1364    1.2193   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2601   -0.1681    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774   -0.8139   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978   -1.0294   -1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394   -1.1326    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134    2.0353   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1466    1.6872    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040    0.5529   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014    0.4908    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068   -1.4832   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -1.8225    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983    0.6415    1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2817    0.8651    1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 14  2  1  0
 12  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
M  END

HEADER    PROTEIN                                 20-MAR-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: ?                                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-13         0                                  
HETATM    1  C   UNK     0       2.849  -5.574   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.849  -7.116   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.183  -7.886   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.514  -7.116   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.514  -5.574   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.183  -4.806   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.516  -4.806   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.850  -7.886   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.850  -9.428   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.183 -10.199   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.514  -9.428   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.514  -7.886   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.183  -7.116   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.850 -10.199   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    1                                                            
CONECT    8    4    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13    8   12                                                       
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0059945
HETATM    1  C1  UNL     1       4.839   0.169  -0.356  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.348   0.037  -0.233  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.581  -0.491  -1.247  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.210  -0.611  -1.132  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.536  -0.208   0.005  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.937  -0.332   0.141  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.405   0.854   0.670  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.669   1.196   0.335  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.559   0.144  -0.183  1.00  0.00           C  
HETATM   10  O2  UNL     1      -4.466  -0.277   0.806  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.864  -1.089  -0.691  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.552  -0.699  -1.029  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.301   0.320   1.020  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.684   0.441   0.904  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.211  -0.497  -1.143  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.136   1.219  -0.515  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.260  -0.168   0.606  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.077  -0.814  -2.147  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.598  -1.029  -1.935  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.139  -1.133   0.902  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.613   2.035  -0.420  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.147   1.687   1.233  1.00  0.00           H  
HETATM   23  H9  UNL     1      -4.204   0.553  -1.016  1.00  0.00           H  
HETATM   24  H10 UNL     1      -5.101   0.491   0.922  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.407  -1.483  -1.565  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.799  -1.822   0.142  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.798   0.641   1.918  1.00  0.00           H  
HETATM   28  H14 UNL     1       3.282   0.865   1.724  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   14
CONECT    3    4   18
CONECT    4    5    5   19
CONECT    5    6   13
CONECT    6    7   12   20
CONECT    7    8
CONECT    8    9   21   22
CONECT    9   10   11   23
CONECT   10   24
CONECT   11   12   25   26
CONECT   13   14   14   27
CONECT   14   28
END

HMDB0059945
     RDKit          3D
2-(4-Methylphenyl)-1,3-dioxan-5-ol
 28 29  0  0  0  0  0  0  0  0999 V2000
    4.8394    0.1690   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479    0.0371   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811   -0.4908   -1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101   -0.6109   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364   -0.2084    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -0.3318    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055    0.8540    0.6699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690    1.1962    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593    0.1440   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -0.2771    0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -1.0892   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5522   -0.6985   -1.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011    0.3200    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843    0.4413    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107   -0.4971   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1364    1.2193   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2601   -0.1681    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774   -0.8139   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978   -1.0294   -1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394   -1.1326    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134    2.0353   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1466    1.6872    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040    0.5529   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014    0.4908    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068   -1.4832   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -1.8225    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983    0.6415    1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2817    0.8651    1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 14  2  1  0
 12  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₄O₃

Average Molecular Weight

194.2271

Monoisotopic Molecular Weight

194.094294314

IUPAC Name

2-(4-methylphenyl)-1,3-dioxan-5-ol

Traditional Name

2-(4-methylphenyl)-1,3-dioxan-5-ol

CAS Registry Number

Not Available

SMILES

CC1=CC=C(C=C1)C1OCC(O)CO1

InChI Identifier

InChI=1S/C11H14O3/c1-8-2-4-9(5-3-8)11-13-6-10(12)7-14-11/h2-5,10-12H,6-7H2,1H3

InChI Key

IIDQVIGMKXQUDM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

Toluenes

Alternative Parents

Substituents

Toluene
Meta-dioxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	17.5 g/L	ALOGPS
logP	0.86	ALOGPS
logP	1.84	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	13.67	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	52.44 m³·mol⁻¹	ChemAxon
Polarizability	21.05 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]+	145.057	31661259
DarkChem	[M-H]-	141.947	31661259
DeepCCS	[M+H]+	146.934	30932474
DeepCCS	[M-H]-	144.56	30932474
DeepCCS	[M-2H]-	179.693	30932474
DeepCCS	[M+Na]+	154.881	30932474
AllCCS	[M+H]+	143.5	32859911
AllCCS	[M+H-H2O]+	139.1	32859911
AllCCS	[M+NH4]+	147.6	32859911
AllCCS	[M+Na]+	148.7	32859911
AllCCS	[M-H]-	146.5	32859911
AllCCS	[M+Na-2H]-	146.9	32859911
AllCCS	[M+HCOO]-	147.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Methylphenyl)-1,3-dioxan-5-ol	CC1=CC=C(C=C1)C1OCC(O)CO1	2336.3	Standard polar	33892256
2-(4-Methylphenyl)-1,3-dioxan-5-ol	CC1=CC=C(C=C1)C1OCC(O)CO1	1566.3	Standard non polar	33892256
2-(4-Methylphenyl)-1,3-dioxan-5-ol	CC1=CC=C(C=C1)C1OCC(O)CO1	1603.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Methylphenyl)-1,3-dioxan-5-ol,1TMS,isomer #1	CC1=CC=C(C2OCC(O[Si](C)(C)C)CO2)C=C1	1749.6	Semi standard non polar	33892256
2-(4-Methylphenyl)-1,3-dioxan-5-ol,1TBDMS,isomer #1	CC1=CC=C(C2OCC(O[Si](C)(C)C(C)(C)C)CO2)C=C1	1995.9	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 - 2-(4-Methylphenyl)-1,3-dioxan-5-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0l4l-3900000000-87d27d3d6470ef7dbde0	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Methylphenyl)-1,3-dioxan-5-ol GC-MS (1 TMS) - 70eV, Positive	splash10-0uk9-7910000000-b1744e41e6a142ee9cef	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Methylphenyl)-1,3-dioxan-5-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Methylphenyl)-1,3-dioxan-5-ol 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 - 2-(4-Methylphenyl)-1,3-dioxan-5-ol 10V, Positive-QTOF	splash10-0002-2900000000-48fc36cd05aed50f829d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)-1,3-dioxan-5-ol 20V, Positive-QTOF	splash10-0a4i-9600000000-99a2c4bf5d502c89ceac	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)-1,3-dioxan-5-ol 40V, Positive-QTOF	splash10-052f-9400000000-da3b16a760dd83784487	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)-1,3-dioxan-5-ol 10V, Negative-QTOF	splash10-0006-0900000000-ea4c85e5a486e05bba75	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)-1,3-dioxan-5-ol 20V, Negative-QTOF	splash10-00xu-8900000000-fcc768011bc7a2fe7528	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)-1,3-dioxan-5-ol 40V, Negative-QTOF	splash10-0006-9100000000-399fcbaee04db7a8605b	2017-10-06	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

52856

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

Not Available

Showing metabocard for 2-(4-Methylphenyl)-1,3-dioxan-5-ol (HMDB0059945)

MOL for HMDB0059945 (2-(4-Methylphenyl)-1,3-dioxan-5-ol)

3D MOL for HMDB0059945 (2-(4-Methylphenyl)-1,3-dioxan-5-ol)

3D SDF for HMDB0059945 (2-(4-Methylphenyl)-1,3-dioxan-5-ol)

3D-SDF for HMDB0059945 (2-(4-Methylphenyl)-1,3-dioxan-5-ol)

PDB for HMDB0059945 (2-(4-Methylphenyl)-1,3-dioxan-5-ol)

3D PDB for HMDB0059945 (2-(4-Methylphenyl)-1,3-dioxan-5-ol)

SMILES for HMDB0059945 (2-(4-Methylphenyl)-1,3-dioxan-5-ol)

INCHI for HMDB0059945 (2-(4-Methylphenyl)-1,3-dioxan-5-ol)

Structure for HMDB0059945 (2-(4-Methylphenyl)-1,3-dioxan-5-ol)

3D Structure for HMDB0059945 (2-(4-Methylphenyl)-1,3-dioxan-5-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra