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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:41 UTC

Update Date

2023-02-21 17:23:03 UTC

HMDB ID

HMDB0033093

Secondary Accession Numbers

HMDB33093

Metabolite Identification

Common Name

3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol

Description

3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol, also known as vanillyl glycol, 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-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol has been detected, but not quantified in, herbs and spices. This could make 3-(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-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol.

Structure

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

HMDB0033093
     RDKit          3D
3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.1864   -0.2882   -2.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901   -0.0360   -1.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510    0.2497   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    0.3274   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    0.6156    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    0.7025   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515   -0.6036   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721   -1.1120    1.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995   -0.3199   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4658   -1.4709   -0.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851    0.8381    1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870    0.7711    2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    0.4771    1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    0.4039    1.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -0.7348   -2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9658   -1.0678   -2.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155    0.6521   -2.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948    0.1561   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016    1.0941   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502    1.4208    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977   -1.3246   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -1.7378    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201    0.3906    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268    0.1639   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270   -2.1609    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297    1.0708    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894    0.9520    3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227    0.5707    2.5833 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
  7  8  1  0
  7  9  1  0
  9 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
M  END


  Mrv0541 05061306542D          

 14 14  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
    0.7145   -1.2375    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
    1.4289   -1.6500    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    0.7145    2.0625    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
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  1  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033093

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O4/c1-14-10-5-7(2-3-9(10)13)4-8(12)6-11/h2-3,5,8,11-13H,4,6H2,1H3

> <INCHI_KEY>
QGFJORGLNPWXMK-UHFFFAOYSA-N

> <FORMULA>
C10H14O4

> <MOLECULAR_WEIGHT>
198.2158

> <EXACT_MASS>
198.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.436856309273367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
0.4029857243333335

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.228244642454865

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.162558944867474

> <JCHEM_PKA_STRONGEST_BASIC>
-2.940645241348987

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
52.0355

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033093
     RDKit          3D
3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.1864   -0.2882   -2.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901   -0.0360   -1.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510    0.2497   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    0.3274   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    0.6156    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    0.7025   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515   -0.6036   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721   -1.1120    1.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995   -0.3199   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4658   -1.4709   -0.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851    0.8381    1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870    0.7711    2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    0.4771    1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    0.4039    1.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -0.7348   -2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9658   -1.0678   -2.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155    0.6521   -2.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948    0.1561   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016    1.0941   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502    1.4208    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977   -1.3246   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -1.7378    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201    0.3906    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268    0.1639   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270   -2.1609    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297    1.0708    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894    0.9520    3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227    0.5707    2.5833 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
  7  8  1  0
  7  9  1  0
  9 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 14 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       1.334  -2.310   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       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2    3    7                                                       
CONECT    3    2    9                                                       
CONECT    4    7    8                                                       
CONECT    5    7   10                                                       
CONECT    6    8   11                                                       
CONECT    7    2    4    5                                                  
CONECT    8    4    6   12                                                  
CONECT    9    3   10   13                                                  
CONECT   10    5    9   14                                                  
CONECT   11    6                                                            
CONECT   12    8                                                            
CONECT   13    9                                                            
CONECT   14    1   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0033093
HETATM    1  C1  UNL     1       3.186  -0.288  -2.377  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.290  -0.036  -1.008  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.251   0.250  -0.168  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.937   0.327  -0.573  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.107   0.616   0.277  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.515   0.702  -0.139  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.252  -0.604  -0.050  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.272  -1.112   1.241  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.700  -0.320  -0.443  1.00  0.00           C  
HETATM   10  O3  UNL     1      -4.466  -1.471  -0.405  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.185   0.838   1.608  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.487   0.771   2.062  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.519   0.477   1.174  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.835   0.404   1.605  1.00  0.00           O  
HETATM   15  H1  UNL     1       2.224  -0.735  -2.623  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.966  -1.068  -2.620  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.415   0.652  -2.917  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.695   0.156  -1.609  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.602   1.094  -1.161  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.050   1.421   0.528  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.798  -1.325  -0.755  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.540  -1.738   1.416  1.00  0.00           H  
HETATM   23  H9  UNL     1      -4.120   0.391   0.298  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.727   0.164  -1.448  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.927  -2.161   0.068  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.630   1.071   2.312  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.689   0.952   3.123  1.00  0.00           H  
HETATM   28  H14 UNL     1       4.023   0.571   2.583  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   18
CONECT    5    6   11   11
CONECT    6    7   19   20
CONECT    7    8    9   21
CONECT    8   22
CONECT    9   10   23   24
CONECT   10   25
CONECT   11   12   26
CONECT   12   13   13   27
CONECT   13   14
CONECT   14   28
END

HMDB0033093
     RDKit          3D
3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.1864   -0.2882   -2.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901   -0.0360   -1.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510    0.2497   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    0.3274   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    0.6156    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    0.7025   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515   -0.6036   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721   -1.1120    1.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995   -0.3199   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4658   -1.4709   -0.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851    0.8381    1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870    0.7711    2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    0.4771    1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    0.4039    1.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -0.7348   -2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9658   -1.0678   -2.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155    0.6521   -2.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948    0.1561   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016    1.0941   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502    1.4208    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977   -1.3246   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -1.7378    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201    0.3906    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268    0.1639   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270   -2.1609    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297    1.0708    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894    0.9520    3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227    0.5707    2.5833 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
  7  8  1  0
  7  9  1  0
  9 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Vanillyl glycol	HMDB
4-Hydroxy-3-methoxyphenyl-1-propane-1,2-diol	HMDB

Chemical Formula

C₁₀H₁₄O₄

Average Molecular Weight

198.2158

Monoisotopic Molecular Weight

198.089208936

IUPAC Name

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

Traditional Name

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

CAS Registry Number

220006-74-6

SMILES

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

InChI Identifier

InChI=1S/C10H14O4/c1-14-10-5-7(2-3-9(10)13)4-8(12)6-11/h2-3,5,8,11-13H,4,6H2,1H3

InChI Key

QGFJORGLNPWXMK-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
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
1,2-diol
Secondary alcohol
Ether
Organic oxygen compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033093)
Cytoplasm (HMDB: HMDB0033093)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033093)

Source

Exogenous

Exogenous (HMDB: HMDB0033093)

Food

Food (HMDB: HMDB0033093)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033093)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033093)

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	26250 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.21 g/L	ALOGPS
logP	-0.12	ALOGPS
logP	0.4	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	10.16	ChemAxon
pKa (Strongest Basic)	-2.9	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	52.04 m³·mol⁻¹	ChemAxon
Polarizability	20.44 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
DarkChem	[M+H]+	146.399	31661259
DarkChem	[M-H]-	144.658	31661259
DeepCCS	[M+H]+	143.246	30932474
DeepCCS	[M-H]-	139.418	30932474
DeepCCS	[M-2H]-	176.963	30932474
DeepCCS	[M+Na]+	152.502	30932474
AllCCS	[M+H]+	145.0	32859911
AllCCS	[M+H-H2O]+	140.9	32859911
AllCCS	[M+NH4]+	148.8	32859911
AllCCS	[M+Na]+	149.9	32859911
AllCCS	[M-H]-	144.1	32859911
AllCCS	[M+Na-2H]-	144.9	32859911
AllCCS	[M+HCOO]-	145.8	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.	2.6 minutes	32390414
Predicted by Siyang on May 30, 2022	9.5555 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.73 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	88.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1139.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	256.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	93.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	60.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	290.1 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	284.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	299.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	670.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	253.1 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	862.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	190.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	235.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	454.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	309.2 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	153.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol	COC1=C(O)C=CC(CC(O)CO)=C1	3350.0	Standard polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol	COC1=C(O)C=CC(CC(O)CO)=C1	1862.3	Standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol	COC1=C(O)C=CC(CC(O)CO)=C1	1777.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol,1TMS,isomer #1	COC1=CC(CC(O)CO)=CC=C1O[Si](C)(C)C	1916.8	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol,1TMS,isomer #2	COC1=CC(CC(CO)O[Si](C)(C)C)=CC=C1O	1851.1	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol,1TMS,isomer #3	COC1=CC(CC(O)CO[Si](C)(C)C)=CC=C1O	1884.4	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol,2TMS,isomer #1	COC1=CC(CC(CO)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	1902.3	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol,2TMS,isomer #2	COC1=CC(CC(O)CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	1937.9	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol,2TMS,isomer #3	COC1=CC(CC(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	1881.4	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol,3TMS,isomer #1	COC1=CC(CC(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	1916.8	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol,1TBDMS,isomer #1	COC1=CC(CC(O)CO)=CC=C1O[Si](C)(C)C(C)(C)C	2160.5	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol,1TBDMS,isomer #2	COC1=CC(CC(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O	2120.2	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol,1TBDMS,isomer #3	COC1=CC(CC(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O	2128.2	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol,2TBDMS,isomer #1	COC1=CC(CC(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2400.6	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol,2TBDMS,isomer #2	COC1=CC(CC(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2407.3	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol,2TBDMS,isomer #3	COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	2368.7	Semi standard non polar	33892256
3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol,3TBDMS,isomer #1	COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2618.5	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 - 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00m0-3900000000-46917e23db94a713cbd6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol GC-MS (3 TMS) - 70eV, Positive	splash10-0fft-8219200000-2258dd017e1666c76e34	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(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-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol 10V, Positive-QTOF	splash10-000t-0900000000-1facd880112114639a0c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol 20V, Positive-QTOF	splash10-03ej-1900000000-5747cdcba805aabd27ce	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol 40V, Positive-QTOF	splash10-06y9-4900000000-0bbe834aa67af78eb931	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol 10V, Negative-QTOF	splash10-0002-0900000000-42a6196302ed5c3350bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol 20V, Negative-QTOF	splash10-00mk-1900000000-b8c59f79f4e7b986b8f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol 40V, Negative-QTOF	splash10-05fr-7900000000-e9d800b160cebdbbc0c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol 10V, Positive-QTOF	splash10-000b-0900000000-4427719efcb5eb4f9cf1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol 20V, Positive-QTOF	splash10-052b-0900000000-5cee371f1fd0d8bec99c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol 40V, Positive-QTOF	splash10-052r-3900000000-0ba556a0ea7ee6af1c86	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol 10V, Negative-QTOF	splash10-059b-1900000000-f36b0d67f254dda2d503	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol 20V, Negative-QTOF	splash10-00di-1900000000-58c727da3b38c28e3a48	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol 40V, Negative-QTOF	splash10-0007-6900000000-6cda2025a9897e2f5560	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB011088

KNApSAcK ID

Not Available

Chemspider ID

141911

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

161566

PDB ID

Not Available

ChEBI ID

125366

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1833261

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-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol (HMDB0033093)

MOL for HMDB0033093 (3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol)

3D MOL for HMDB0033093 (3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol)

3D SDF for HMDB0033093 (3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol)

3D-SDF for HMDB0033093 (3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol)

PDB for HMDB0033093 (3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol)

3D PDB for HMDB0033093 (3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol)

SMILES for HMDB0033093 (3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol)

INCHI for HMDB0033093 (3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol)

Structure for HMDB0033093 (3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol)

3D Structure for HMDB0033093 (3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra