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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:31:22 UTC

Update Date

2022-03-07 02:54:11 UTC

HMDB ID

HMDB0034633

Secondary Accession Numbers

HMDB34633

Metabolite Identification

Common Name

3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol

Description

3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol has been detected, but not quantified in, fruits and herbs and spices. This could make 3-chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol.

Structure

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

HMDB0034633
     RDKit          3D
3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol
 28 28  0  0  0  0  0  0  0  0999 V2000
    2.1991    2.1108    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688    0.8765    1.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -0.0020    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    0.2882   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836   -0.5723   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -0.1481   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.1947   -1.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674   -0.3349   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066    0.0889   -0.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381    0.4667    1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882    0.0613    2.2930 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -1.7496   -1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -2.0762   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920   -1.2075   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846   -1.5748    0.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290    1.9914    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    2.6155    2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    2.7962    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    1.2507    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263   -0.6846   -2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229    1.3927   -2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337   -1.3928    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676    0.8024   -1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847    1.5414    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    0.1589    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434   -2.4164   -1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681   -3.0310   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -2.4459   -0.0669 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  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  5 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 15 28  1  0
M  END


  Mrv0541 05061307582D          

 15 15  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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034633

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C(O)C(O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C10H13ClO4/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10,12-14H,5H2,1H3

> <INCHI_KEY>
YGHRQWKTVXMGDU-UHFFFAOYSA-N

> <FORMULA>
C10H13ClO4

> <MOLECULAR_WEIGHT>
232.661

> <EXACT_MASS>
232.050236611

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.48318846364694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-chloro-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.8385814333333336

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.118266769799824

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.908614358950306

> <JCHEM_PKA_STRONGEST_BASIC>
-3.493279571954484

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
56.294

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chloro-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034633
     RDKit          3D
3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol
 28 28  0  0  0  0  0  0  0  0999 V2000
    2.1991    2.1108    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688    0.8765    1.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -0.0020    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    0.2882   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836   -0.5723   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -0.1481   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.1947   -1.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674   -0.3349   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066    0.0889   -0.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381    0.4667    1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882    0.0613    2.2930 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -1.7496   -1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -2.0762   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920   -1.2075   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846   -1.5748    0.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290    1.9914    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    2.6155    2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    2.7962    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    1.2507    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263   -0.6846   -2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229    1.3927   -2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337   -1.3928    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676    0.8024   -1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847    1.5414    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    0.1589    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434   -2.4164   -1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681   -3.0310   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -2.4459   -0.0669 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  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  5 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 15 28  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   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       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       4.001  -5.390   0.000  0.00  0.00          Cl+0
HETATM   12  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2    3    6                                                       
CONECT    3    2    7                                                       
CONECT    4    6    9                                                       
CONECT    5    8   11                                                       
CONECT    6    2    4   10                                                  
CONECT    7    3    9   12                                                  
CONECT    8    5   10   13                                                  
CONECT    9    4    7   15                                                  
CONECT   10    6    8   14                                                  
CONECT   11    5                                                            
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14   10                                                            
CONECT   15    1    9                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0034633
HETATM    1  C1  UNL     1       2.199   2.111   1.570  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.669   0.876   1.102  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.960  -0.002   0.341  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.671   0.288  -0.034  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.084  -0.572  -0.805  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.459  -0.148  -1.141  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.409   1.195  -1.503  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.467  -0.335  -0.073  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.707   0.089  -0.601  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.238   0.467   1.175  1.00  0.00           C  
HETATM   11 CL1  UNL     1      -3.588   0.061   2.293  1.00  0.00          CL  
HETATM   12  C8  UNL     1       0.472  -1.750  -1.206  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.741  -2.076  -0.859  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.492  -1.207  -0.085  1.00  0.00           C  
HETATM   15  O4  UNL     1       3.785  -1.575   0.249  1.00  0.00           O  
HETATM   16  H1  UNL     1       1.229   1.991   2.124  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.890   2.616   2.254  1.00  0.00           H  
HETATM   18  H3  UNL     1       1.963   2.796   0.727  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.267   1.251   0.313  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.826  -0.685  -2.062  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.923   1.393  -2.321  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.634  -1.393   0.218  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.568   0.802  -1.268  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.285   1.541   0.947  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.325   0.159   1.722  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.143  -2.416  -1.816  1.00  0.00           H  
HETATM   27  H12 UNL     1       2.168  -3.031  -1.194  1.00  0.00           H  
HETATM   28  H13 UNL     1       4.149  -2.446  -0.067  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   19
CONECT    5    6   12   12
CONECT    6    7    8   20
CONECT    7   21
CONECT    8    9   10   22
CONECT    9   23
CONECT   10   11   24   25
CONECT   12   13   26
CONECT   13   14   14   27
CONECT   14   15
CONECT   15   28
END

HMDB0034633
     RDKit          3D
3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol
 28 28  0  0  0  0  0  0  0  0999 V2000
    2.1991    2.1108    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688    0.8765    1.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -0.0020    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    0.2882   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836   -0.5723   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -0.1481   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.1947   -1.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674   -0.3349   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066    0.0889   -0.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381    0.4667    1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882    0.0613    2.2930 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -1.7496   -1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -2.0762   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920   -1.2075   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846   -1.5748    0.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290    1.9914    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    2.6155    2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    2.7962    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    1.2507    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263   -0.6846   -2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229    1.3927   -2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337   -1.3928    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676    0.8024   -1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847    1.5414    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    0.1589    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434   -2.4164   -1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681   -3.0310   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -2.4459   -0.0669 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  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  5 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 15 28  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₃ClO₄

Average Molecular Weight

232.661

Monoisotopic Molecular Weight

232.050236611

IUPAC Name

3-chloro-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol

Traditional Name

3-chloro-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C(O)C(O)CCl

InChI Identifier

InChI=1S/C10H13ClO4/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10,12-14H,5H2,1H3

InChI Key

YGHRQWKTVXMGDU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Secondary alcohol
1,2-diol
Chlorohydrin
Halohydrin
Ether
Aromatic alcohol
Alcohol
Organohalogen compound
Organochloride
Organooxygen compound
Alkyl halide
Alkyl chloride
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034633)
Cytoplasm (HMDB: HMDB0034633)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034633)

Source

Exogenous

Food

Food (HMDB: HMDB0034633)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0034633)

Not Available

Nutrient (HMDB: HMDB0034633)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	121 °C	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	7.59 g/L	ALOGPS
logP	0.36	ALOGPS
logP	0.84	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	56.29 m³·mol⁻¹	ChemAxon
Polarizability	22.48 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	149.634	30932474
DeepCCS	[M-H]-	147.238	30932474
DeepCCS	[M-2H]-	180.712	30932474
DeepCCS	[M+Na]+	155.687	30932474
AllCCS	[M+H]+	151.3	32859911
AllCCS	[M+H-H2O]+	147.4	32859911
AllCCS	[M+NH4]+	154.8	32859911
AllCCS	[M+Na]+	155.9	32859911
AllCCS	[M-H]-	148.9	32859911
AllCCS	[M+Na-2H]-	149.5	32859911
AllCCS	[M+HCOO]-	150.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol	COC1=C(O)C=CC(=C1)C(O)C(O)CCl	3483.9	Standard polar	33892256
3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol	COC1=C(O)C=CC(=C1)C(O)C(O)CCl	2027.2	Standard non polar	33892256
3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol	COC1=C(O)C=CC(=C1)C(O)C(O)CCl	1926.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol,1TMS,isomer #1	COC1=CC(C(O)C(O)CCl)=CC=C1O[Si](C)(C)C	2004.0	Semi standard non polar	33892256
3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol,1TMS,isomer #2	COC1=CC(C(O[Si](C)(C)C)C(O)CCl)=CC=C1O	1935.3	Semi standard non polar	33892256
3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol,1TMS,isomer #3	COC1=CC(C(O)C(CCl)O[Si](C)(C)C)=CC=C1O	1961.0	Semi standard non polar	33892256
3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol,2TMS,isomer #1	COC1=CC(C(O[Si](C)(C)C)C(O)CCl)=CC=C1O[Si](C)(C)C	1962.2	Semi standard non polar	33892256
3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol,2TMS,isomer #2	COC1=CC(C(O)C(CCl)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2004.8	Semi standard non polar	33892256
3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol,2TMS,isomer #3	COC1=CC(C(O[Si](C)(C)C)C(CCl)O[Si](C)(C)C)=CC=C1O	1954.4	Semi standard non polar	33892256
3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol,3TMS,isomer #1	COC1=CC(C(O[Si](C)(C)C)C(CCl)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	1980.5	Semi standard non polar	33892256
3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol,1TBDMS,isomer #1	COC1=CC(C(O)C(O)CCl)=CC=C1O[Si](C)(C)C(C)(C)C	2238.5	Semi standard non polar	33892256
3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol,1TBDMS,isomer #2	COC1=CC(C(O[Si](C)(C)C(C)(C)C)C(O)CCl)=CC=C1O	2191.0	Semi standard non polar	33892256
3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol,1TBDMS,isomer #3	COC1=CC(C(O)C(CCl)O[Si](C)(C)C(C)(C)C)=CC=C1O	2265.2	Semi standard non polar	33892256
3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol,2TBDMS,isomer #1	COC1=CC(C(O[Si](C)(C)C(C)(C)C)C(O)CCl)=CC=C1O[Si](C)(C)C(C)(C)C	2453.9	Semi standard non polar	33892256
3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol,2TBDMS,isomer #2	COC1=CC(C(O)C(CCl)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2525.6	Semi standard non polar	33892256
3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol,2TBDMS,isomer #3	COC1=CC(C(O[Si](C)(C)C(C)(C)C)C(CCl)O[Si](C)(C)C(C)(C)C)=CC=C1O	2465.2	Semi standard non polar	33892256
3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol,3TBDMS,isomer #1	COC1=CC(C(O[Si](C)(C)C(C)(C)C)C(CCl)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2673.4	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 - 3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-2900000000-81263b90f4eb78e7c742	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol GC-MS (3 TMS) - 70eV, Positive	splash10-009t-6393400000-5a1ec920b25962d756ef	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol 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 - 3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol 10V, Positive-QTOF	splash10-0ue9-0950000000-f5757c19063da0567fa6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol 20V, Positive-QTOF	splash10-0fai-0970000000-8aaeec7bbbfd61394e2b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol 40V, Positive-QTOF	splash10-0fki-2900000000-807761b5aa5e0945d9fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol 10V, Negative-QTOF	splash10-001i-0490000000-de0ec8535ffe5ff07e85	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol 20V, Negative-QTOF	splash10-075a-1930000000-41b769e7171d877d875b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol 40V, Negative-QTOF	splash10-0ab9-2900000000-f05bda78250467236646	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol 10V, Negative-QTOF	splash10-001i-9380000000-c927143f5206d6260e59	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol 20V, Negative-QTOF	splash10-001i-9300000000-6fe99e7ba63645fbe5ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol 40V, Negative-QTOF	splash10-001i-9100000000-1a295f8df8cc775fbed6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol 10V, Positive-QTOF	splash10-00lr-0290000000-9b78bc132fe70b6e36e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol 20V, Positive-QTOF	splash10-00o4-2940000000-f1bed46c24a2d4f0325e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol 40V, Positive-QTOF	splash10-0fi9-7900000000-3dc042bda0ba5fc96fe0	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB013155

KNApSAcK ID

Not Available

Chemspider ID

28549480

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78067769

PDB ID

Not Available

ChEBI ID

169563

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol (HMDB0034633)

MOL for HMDB0034633 (3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol)

3D MOL for HMDB0034633 (3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol)

3D SDF for HMDB0034633 (3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol)

3D-SDF for HMDB0034633 (3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol)

PDB for HMDB0034633 (3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol)

3D PDB for HMDB0034633 (3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol)

SMILES for HMDB0034633 (3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol)

INCHI for HMDB0034633 (3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol)

Structure for HMDB0034633 (3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol)

3D Structure for HMDB0034633 (3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra