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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-08-06 10:01:54 UTC

Update Date

2021-09-14 14:57:28 UTC

HMDB ID

HMDB0003332

Secondary Accession Numbers

HMDB0001985
HMDB01985
HMDB03332

Metabolite Identification

Common Name

3-Methoxy-4-Hydroxyphenylglycol sulfate

Description

3-Methoxy-4-Hydroxyphenylglycol sulfate 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-Methoxy-4-Hydroxyphenylglycol sulfate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3-methoxy-4-hydroxyphenylglycol sulfate a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 3-Methoxy-4-Hydroxyphenylglycol sulfate.

Structure

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

HMDB0003332
     RDKit          3D
3-Methoxy-4-Hydroxyphenylglycol sulfate
 29 29  0  0  0  0  0  0  0  0999 V2000
    2.9357    0.4030    2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -0.1243    1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -0.2679    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927    0.0972    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255   -0.0559   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876    0.3133   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    1.8181   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    2.2257   -0.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -0.1518    0.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461   -1.2365    0.8397 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.6487   -2.5154    0.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954   -1.6298    2.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983   -0.6010    0.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970   -0.5749   -1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844   -0.9456   -2.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483   -0.7899   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659   -1.1345   -1.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.1543    2.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746    0.2186    3.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113    1.4902    2.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767    0.5064    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -0.1217   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1715   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    2.3247    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299    1.8814   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9809   -0.1278    0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446   -0.7083   -2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771   -1.3539   -3.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630   -1.5185   -2.1657 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
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  5 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16  3  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 17 29  1  0
M  END


  Mrv1652305261923572D          

 17 17  0  0  0  0            999 V2000
   26.4507  -10.6623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.4171  -11.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0919  -14.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4617   -9.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2558  -11.9676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6689  -15.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5359  -10.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3880  -10.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6554  -11.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0175  -11.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1207  -15.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3717  -13.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6534  -14.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6686  -12.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3717  -13.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9400  -13.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9488  -13.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003332

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O7S/c1-15-8-4-6(2-3-7(8)11)9(5-10)16-17(12,13)14/h2-4,9-11H,5H2,1H3,(H,12,13,14)

> <INCHI_KEY>
SBKADJXSGGTEPN-UHFFFAOYSA-N

> <FORMULA>
C9H12O7S

> <MOLECULAR_WEIGHT>
264.252

> <EXACT_MASS>
264.030373428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.991414336457872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulfonic acid

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-1.7051077576307876

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.90814763308914

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0316774023138544

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0130487270565185

> <JCHEM_POLAR_SURFACE_AREA>
113.28999999999999

> <JCHEM_REFRACTIVITY>
57.272300000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mhpg-sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003332
     RDKit          3D
3-Methoxy-4-Hydroxyphenylglycol sulfate
 29 29  0  0  0  0  0  0  0  0999 V2000
    2.9357    0.4030    2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -0.1243    1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -0.2679    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927    0.0972    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255   -0.0559   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876    0.3133   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    1.8181   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    2.2257   -0.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -0.1518    0.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461   -1.2365    0.8397 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.6487   -2.5154    0.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954   -1.6298    2.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983   -0.6010    0.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970   -0.5749   -1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844   -0.9456   -2.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483   -0.7899   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659   -1.1345   -1.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.1543    2.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746    0.2186    3.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113    1.4902    2.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767    0.5064    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -0.1217   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1715   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    2.3247    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299    1.8814   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9809   -0.1278    0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446   -0.7083   -2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771   -1.3539   -3.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630   -1.5185   -2.1657 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
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  5 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16  3  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 17 29  1  0
M  END

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  S   UNK     0      49.375 -19.903   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      49.312 -21.737   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      50.572 -26.621   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      49.395 -17.985   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      45.277 -22.340   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      47.915 -28.049   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      47.667 -19.924   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      51.124 -19.923   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      47.890 -22.226   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      46.699 -21.640   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      50.625 -28.156   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      49.227 -25.865   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      47.886 -26.633   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      47.915 -23.551   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      49.227 -24.349   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      46.555 -25.848   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      46.571 -24.304   0.000  0.00  0.00           C+0
CONECT    1    2    4    7    8                                             
CONECT    2    1    9                                                       
CONECT    3   11   12                                                       
CONECT    4    1                                                            
CONECT    5   10                                                            
CONECT    6   13                                                            
CONECT    7    1                                                            
CONECT    8    1                                                            
CONECT    9    2   10   14                                                  
CONECT   10    5    9                                                       
CONECT   11    3                                                            
CONECT   12    3   13   15                                                  
CONECT   13    6   12   16                                                  
CONECT   14    9   15   17                                                  
CONECT   15   12   14                                                       
CONECT   16   13   17                                                       
CONECT   17   14   16                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0003332
HETATM    1  C1  UNL     1       2.936   0.403   2.384  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.276  -0.124   1.121  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.287  -0.268   0.164  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.993   0.097   0.437  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.025  -0.056  -0.534  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.388   0.313  -0.322  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.489   1.818  -0.433  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.826   2.226  -0.223  1.00  0.00           O  
HETATM    9  O3  UNL     1      -1.780  -0.152   0.917  1.00  0.00           O  
HETATM   10  S1  UNL     1      -3.046  -1.236   0.840  1.00  0.00           S  
HETATM   11  O4  UNL     1      -2.649  -2.515   0.130  1.00  0.00           O  
HETATM   12  O5  UNL     1      -3.395  -1.630   2.248  1.00  0.00           O  
HETATM   13  O6  UNL     1      -4.398  -0.601   0.108  1.00  0.00           O  
HETATM   14  C7  UNL     1       0.397  -0.575  -1.756  1.00  0.00           C  
HETATM   15  C8  UNL     1       1.684  -0.946  -2.048  1.00  0.00           C  
HETATM   16  C9  UNL     1       2.648  -0.790  -1.071  1.00  0.00           C  
HETATM   17  O7  UNL     1       3.966  -1.134  -1.274  1.00  0.00           O  
HETATM   18  H1  UNL     1       2.033  -0.154   2.761  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.775   0.219   3.114  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.711   1.490   2.343  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.677   0.506   1.387  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.989  -0.122  -1.141  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.238   2.171  -1.453  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.794   2.325   0.262  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.330   1.881  -1.013  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.981  -0.128   0.771  1.00  0.00           H  
HETATM   27  H10 UNL     1      -0.345  -0.708  -2.545  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.977  -1.354  -3.009  1.00  0.00           H  
HETATM   29  H12 UNL     1       4.263  -1.518  -2.166  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4    4   16
CONECT    4    5   21
CONECT    5    6   14   14
CONECT    6    7    9   22
CONECT    7    8   23   24
CONECT    8   25
CONECT    9   10
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   26
CONECT   14   15   27
CONECT   15   16   16   28
CONECT   16   17
CONECT   17   29
END

HMDB0003332
     RDKit          3D
3-Methoxy-4-Hydroxyphenylglycol sulfate
 29 29  0  0  0  0  0  0  0  0999 V2000
    2.9357    0.4030    2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -0.1243    1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -0.2679    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927    0.0972    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255   -0.0559   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876    0.3133   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    1.8181   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    2.2257   -0.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -0.1518    0.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461   -1.2365    0.8397 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.6487   -2.5154    0.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954   -1.6298    2.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983   -0.6010    0.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970   -0.5749   -1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844   -0.9456   -2.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483   -0.7899   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659   -1.1345   -1.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.1543    2.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746    0.2186    3.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113    1.4902    2.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767    0.5064    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -0.1217   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1715   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    2.3247    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299    1.8814   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9809   -0.1278    0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446   -0.7083   -2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771   -1.3539   -3.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630   -1.5185   -2.1657 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
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  5 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16  3  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 17 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Methoxy-4-hydroxyphenylglycol sulfuric acid	Generator
3-Methoxy-4-hydroxyphenylglycol sulphate	Generator
3-Methoxy-4-hydroxyphenylglycol sulphuric acid	Generator
(3-Methoxy-4-sulfonyloxyphenyl)glycol	HMDB
3-Methoxy-4-hydroxyphenyl glycol sulfate	HMDB
4-Hydroxy-3-methoxyphenylglycol sulfate	HMDB
4-Hydroxy-3-methoxyphenylglycol sulphate	HMDB
MHPG-Sulfate	HMDB
MHPG-Sulphate	HMDB
MHPG-SO4	MeSH, HMDB
3-Methoxy-4-hydroxyphenylglycol sulfate conjugate	MeSH, HMDB
4-Hydroxy-3-methoxyphenylethylene glycol 4-sulfate	MeSH, HMDB
3-Methoxy-4--hydroxyphenylethyleneglycol sulfate	MeSH, HMDB
[2-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulfonate	Generator, HMDB
[2-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulphonate	Generator, HMDB
[2-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulphonic acid	Generator, HMDB
3-Methoxy-4-hydroxyphenylglycol sulfate	MeSH

Chemical Formula

C₉H₁₂O₇S

Average Molecular Weight

264.252

Monoisotopic Molecular Weight

264.030373428

IUPAC Name

[2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulfonic acid

Traditional Name

mhpg-sulfate

CAS Registry Number

71324-20-4

SMILES

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

InChI Identifier

InChI=1S/C9H12O7S/c1-15-8-4-6(2-3-7(8)11)9(5-10)16-17(12,13)14/h2-4,9-11H,5H2,1H3,(H,12,13,14)

InChI Key

SBKADJXSGGTEPN-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
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Ether
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	MetCCS_train_neg	152.939	30932474
[M-H]-	Not Available	152.939	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000305

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.33 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.7	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	57.27 m³·mol⁻¹	ChemAxon
Polarizability	23.99 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	160.062	31661259
DarkChem	[M-H]-	153.884	31661259
DeepCCS	[M+H]+	163.101	30932474
DeepCCS	[M-H]-	160.743	30932474
DeepCCS	[M-2H]-	193.63	30932474
DeepCCS	[M+Na]+	169.194	30932474
AllCCS	[M+H]+	157.8	32859911
AllCCS	[M+H-H2O]+	154.2	32859911
AllCCS	[M+NH4]+	161.2	32859911
AllCCS	[M+Na]+	162.2	32859911
AllCCS	[M-H]-	151.4	32859911
AllCCS	[M+Na-2H]-	151.8	32859911
AllCCS	[M+HCOO]-	152.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methoxy-4-Hydroxyphenylglycol sulfate	COC1=C(O)C=CC(=C1)C(CO)OS(O)(=O)=O	4292.2	Standard polar	33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate	COC1=C(O)C=CC(=C1)C(CO)OS(O)(=O)=O	2018.6	Standard non polar	33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate	COC1=C(O)C=CC(=C1)C(CO)OS(O)(=O)=O	2228.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Methoxy-4-Hydroxyphenylglycol sulfate,1TMS,isomer #1	COC1=CC(C(CO)OS(=O)(=O)O)=CC=C1O[Si](C)(C)C	2294.4	Semi standard non polar	33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,1TMS,isomer #2	COC1=CC(C(CO[Si](C)(C)C)OS(=O)(=O)O)=CC=C1O	2291.4	Semi standard non polar	33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,1TMS,isomer #3	COC1=CC(C(CO)OS(=O)(=O)O[Si](C)(C)C)=CC=C1O	2257.4	Semi standard non polar	33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,2TMS,isomer #1	COC1=CC(C(CO[Si](C)(C)C)OS(=O)(=O)O)=CC=C1O[Si](C)(C)C	2269.8	Semi standard non polar	33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,2TMS,isomer #2	COC1=CC(C(CO)OS(=O)(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2276.4	Semi standard non polar	33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,2TMS,isomer #3	COC1=CC(C(CO[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)=CC=C1O	2267.6	Semi standard non polar	33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,3TMS,isomer #1	COC1=CC(C(CO[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2266.2	Semi standard non polar	33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,3TMS,isomer #1	COC1=CC(C(CO[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2491.5	Standard non polar	33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,3TMS,isomer #1	COC1=CC(C(CO[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2887.4	Standard polar	33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,1TBDMS,isomer #1	COC1=CC(C(CO)OS(=O)(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	2567.7	Semi standard non polar	33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,1TBDMS,isomer #2	COC1=CC(C(CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)=CC=C1O	2569.3	Semi standard non polar	33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,1TBDMS,isomer #3	COC1=CC(C(CO)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	2532.4	Semi standard non polar	33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,2TBDMS,isomer #1	COC1=CC(C(CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	2785.1	Semi standard non polar	33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,2TBDMS,isomer #2	COC1=CC(C(CO)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2782.9	Semi standard non polar	33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,2TBDMS,isomer #3	COC1=CC(C(CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	2780.1	Semi standard non polar	33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,3TBDMS,isomer #1	COC1=CC(C(CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3005.0	Semi standard non polar	33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,3TBDMS,isomer #1	COC1=CC(C(CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3314.5	Standard non polar	33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,3TBDMS,isomer #1	COC1=CC(C(CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3081.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f8i-1980000000-41223f193dcf8e191a75	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate GC-MS (2 TMS) - 70eV, Positive	splash10-074u-6029000000-d8acb433815a97003644	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate Quattro_QQQ 10V, Negative-QTOF (Annotated)	splash10-03di-0290000000-7901e0596340205d77cd	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate Quattro_QQQ 25V, Negative-QTOF (Annotated)	splash10-0002-0900000000-2b388bbafdea091e86c2	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate Quattro_QQQ 40V, Negative-QTOF (Annotated)	splash10-00di-1900000000-7d2a316671cc82628c3d	2012-07-25	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate 10V, Positive-QTOF	splash10-014i-0190000000-1efc277906919883cdd3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate 20V, Positive-QTOF	splash10-014j-1970000000-f28c27b0466ab1a9b221	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate 40V, Positive-QTOF	splash10-00dj-5910000000-5e025064b9d7becbb913	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate 10V, Negative-QTOF	splash10-03di-0090000000-11901828604d65264061	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate 20V, Negative-QTOF	splash10-02h9-0920000000-7bb356eec83ec41f3a66	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate 40V, Negative-QTOF	splash10-0aw9-4900000000-48e35fa58094c5561c24	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate 10V, Negative-QTOF	splash10-03di-0090000000-a3747b3d4356164d7b25	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate 20V, Negative-QTOF	splash10-0002-9440000000-05455596d1e5f3e9ef8b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate 40V, Negative-QTOF	splash10-01ot-9720000000-8695b5ae9470e7f3cdff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate 10V, Positive-QTOF	splash10-014i-0190000000-055072c13c98b1b7b52d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate 20V, Positive-QTOF	splash10-00g1-2900000000-5e2fb2cb34690cd8a267	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate 40V, Positive-QTOF	splash10-0unj-9800000000-2dc8ae4ab8cc7aa22268	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Cerebrospinal Fluid (CSF)
Urine

Tissue Locations

Brain
Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.09 +/- 0.024 uM	Adult (>18 years old)	Male	Normal	Geigy Scientific ...	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.0912 +/- 0.0307 uM	Adult (>18 years old)	Not Specified	Normal	3773351	details
Urine	Detected and Quantified	0.19 +/- 0.019 umol/mmol creatinine	Adult (>18 years old)	Male	Normal	6403958	details
Urine	Detected and Quantified	0.15 +/- 0.015 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	6403958	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

FDB023144

KNApSAcK ID

Not Available

Chemspider ID

2299668

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6889

PubChem Compound

3035420

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)

Download (PDF)

General References

Not Available

Showing metabocard for 3-Methoxy-4-Hydroxyphenylglycol sulfate (HMDB0003332)

MOL for HMDB0003332 (3-Methoxy-4-Hydroxyphenylglycol sulfate)

3D MOL for HMDB0003332 (3-Methoxy-4-Hydroxyphenylglycol sulfate)

3D SDF for HMDB0003332 (3-Methoxy-4-Hydroxyphenylglycol sulfate)

3D-SDF for HMDB0003332 (3-Methoxy-4-Hydroxyphenylglycol sulfate)

PDB for HMDB0003332 (3-Methoxy-4-Hydroxyphenylglycol sulfate)

3D PDB for HMDB0003332 (3-Methoxy-4-Hydroxyphenylglycol sulfate)

SMILES for HMDB0003332 (3-Methoxy-4-Hydroxyphenylglycol sulfate)

INCHI for HMDB0003332 (3-Methoxy-4-Hydroxyphenylglycol sulfate)

Structure for HMDB0003332 (3-Methoxy-4-Hydroxyphenylglycol sulfate)

3D Structure for HMDB0003332 (3-Methoxy-4-Hydroxyphenylglycol sulfate)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra