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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-09-22 18:35:06 UTC

HMDB ID

HMDB0000559

Secondary Accession Numbers

HMDB00559

Metabolite Identification

Common Name

3-Methoxy-4-hydroxyphenylethyleneglycol sulfate

Description

3-Methoxy-4-hydroxyphenylethyleneglycol sulfate (MHPG-SO4) is the major metabolite of noradrenaline in serum. Chronic schizophrenics have lower serum levels than healthy individuals. Treatment of both groups with 7 daily 3-mg doses of haloperidol caused similar decreases in MHPG-SO4 concentration (PMID: 7343757 ). In human urine, MHPG-SO4 constitutes 44% of the total 3-methoxy-4-hydroxyphenylethylene glycol (PMID: 7379456 ).

Structure

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

HMDB0000559
     RDKit          3D
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate
 29 29  0  0  0  0  0  0  0  0999 V2000
    1.4413   -2.5822   -1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378   -1.2846   -1.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510   -0.4782   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -0.9769   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676   -0.1485    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127   -0.6504    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -0.3201    2.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954    0.0049   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915    1.3886    0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    1.1249    0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    1.6014    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602    0.7813   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    1.2070   -0.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965    0.9895    0.4458 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.4312   -0.3921    0.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    1.1740    1.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597    2.1235   -0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623   -2.9131   -2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -3.3293   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -2.5907   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111   -1.9893   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203   -1.7397    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481    0.5525    2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -0.2563   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065   -0.3238    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511    1.8253   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238    1.7864    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319    2.5899    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    2.8259   -0.6195 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
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12  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
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 17 29  1  0
M  END


  Mrv1652305171918082D          

 17 17  0  0  0  0            999 V2000
    0.4623   -2.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522   -1.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522   -0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522    0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811    0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811    1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    2.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    0.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -0.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -0.3640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787    0.3505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -1.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    0.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000559

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
WUFPNASKMLJSND-UHFFFAOYSA-N

> <FORMULA>
C9H12O7S

> <MOLECULAR_WEIGHT>
264.252

> <EXACT_MASS>
264.030373428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.13747865811394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-(1,2-dihydroxyethyl)-2-methoxyphenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-2.332060503943936

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.577524923977883

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1819721017725877

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9953544579511524

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
57.2723

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mopeg sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000559
     RDKit          3D
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate
 29 29  0  0  0  0  0  0  0  0999 V2000
    1.4413   -2.5822   -1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378   -1.2846   -1.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510   -0.4782   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -0.9769   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676   -0.1485    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127   -0.6504    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -0.3201    2.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954    0.0049   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915    1.3886    0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    1.1249    0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    1.6014    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602    0.7813   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    1.2070   -0.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965    0.9895    0.4458 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.4312   -0.3921    0.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    1.1740    1.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597    2.1235   -0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623   -2.9131   -2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -3.3293   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -2.5907   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111   -1.9893   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203   -1.7397    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481    0.5525    2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -0.2563   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065   -0.3238    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511    1.8253   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238    1.7864    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319    2.5899    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    2.8259   -0.6195 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
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12  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
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 17 29  1  0
M  END

HEADER    PROTEIN                                 17-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-19         0                                  
HETATM    1  C   UNK     0       0.863  -3.759   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.471  -2.989   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.471  -1.449   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.863  -0.679   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.863   0.861   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.471   1.631   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.804   0.861   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.804  -0.679   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.138   1.631   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.138   3.171   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.472   3.941   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.472   0.861   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.197  -1.449   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       3.530  -0.679   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0       2.760   0.654   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.300  -2.013   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.864   0.091   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9                                                            
CONECT   13    4   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0000559
HETATM    1  C1  UNL     1       1.441  -2.582  -1.629  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.738  -1.285  -1.221  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.851  -0.478  -0.524  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.413  -0.977  -0.204  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.268  -0.149   0.488  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.613  -0.650   0.840  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.900  -0.320   2.162  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.595   0.005  -0.117  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.491   1.389   0.054  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.871   1.125   0.845  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.392   1.601   0.517  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.260   0.781  -0.178  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.546   1.207  -0.536  1.00  0.00           O  
HETATM   14  S1  UNL     1       3.897   0.990   0.446  1.00  0.00           S  
HETATM   15  O5  UNL     1       4.431  -0.392   0.234  1.00  0.00           O  
HETATM   16  O6  UNL     1       3.565   1.174   1.911  1.00  0.00           O  
HETATM   17  O7  UNL     1       5.060   2.123  -0.041  1.00  0.00           O  
HETATM   18  H1  UNL     1       2.162  -2.913  -2.409  1.00  0.00           H  
HETATM   19  H2  UNL     1       1.500  -3.329  -0.801  1.00  0.00           H  
HETATM   20  H3  UNL     1       0.434  -2.591  -2.091  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.711  -1.989  -0.495  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.620  -1.740   0.745  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.348   0.553   2.250  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.357  -0.256  -1.162  1.00  0.00           H  
HETATM   25  H8  UNL     1      -4.607  -0.324   0.195  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.351   1.825  -0.823  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.524   1.786   1.385  1.00  0.00           H  
HETATM   28  H11 UNL     1       0.732   2.590   0.780  1.00  0.00           H  
HETATM   29  H12 UNL     1       4.661   2.826  -0.619  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   21
CONECT    5    6   10   10
CONECT    6    7    8   22
CONECT    7   23
CONECT    8    9   24   25
CONECT    9   26
CONECT   10   11   27
CONECT   11   12   12   28
CONECT   12   13
CONECT   13   14
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   29
END

HMDB0000559
     RDKit          3D
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate
 29 29  0  0  0  0  0  0  0  0999 V2000
    1.4413   -2.5822   -1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378   -1.2846   -1.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510   -0.4782   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -0.9769   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676   -0.1485    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127   -0.6504    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -0.3201    2.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954    0.0049   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915    1.3886    0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    1.1249    0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    1.6014    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602    0.7813   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    1.2070   -0.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965    0.9895    0.4458 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.4312   -0.3921    0.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    1.1740    1.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597    2.1235   -0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623   -2.9131   -2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -3.3293   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -2.5907   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111   -1.9893   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203   -1.7397    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481    0.5525    2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -0.2563   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065   -0.3238    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511    1.8253   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238    1.7864    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319    2.5899    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    2.8259   -0.6195 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
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12  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
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 17 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Methoxy-4-hydroxyphenylethyleneglycol sulfuric acid	Generator
3-Methoxy-4-hydroxyphenylethyleneglycol sulphate	Generator
3-Methoxy-4-hydroxyphenylethyleneglycol sulphuric acid	Generator
(3-Methoxy-4-hydroxyphenyl)ethylene glycol sulfate	HMDB
(3-Methoxy-4-hydroxyphenyl)ethylene glycol sulphate	HMDB
(3-Methoxy-4-hydroxyphenyl)glycol O-sulfate	HMDB
(3-Methoxy-4-hydroxyphenyl)glycol O-sulphate	HMDB
(3-Methoxy-4-hydroxyphenyl)glycol sulfate ester	HMDB
(3-Methoxy-4-hydroxyphenyl)glycol sulphate ester	HMDB
3-Methoxy-4-hydroxyphenylglycol 4-sulfate	HMDB
3-Methoxy-4-hydroxyphenylglycol 4-sulphate	HMDB
MOPEG sulfate	HMDB
MOPEG sulphate	HMDB
[4-(1,2-Dihydroxyethyl)-2-methoxyphenyl]oxidanesulfonate	HMDB
[4-(1,2-Dihydroxyethyl)-2-methoxyphenyl]oxidanesulphonate	HMDB
[4-(1,2-Dihydroxyethyl)-2-methoxyphenyl]oxidanesulphonic acid	HMDB
MOPEG sulfuric acid	HMDB
MOPEG sulphuric acid	HMDB
1-[3-Methoxy-4-(sulfooxy)phenyl]-1,2-ethanediol	HMDB
4-Hydroxy-3-methoxyphenylglycol sulfate	HMDB
HMPG Sulfate	HMDB
MHPG-SO4	HMDB

Chemical Formula

C₉H₁₂O₇S

Average Molecular Weight

264.252

Monoisotopic Molecular Weight

264.030373428

IUPAC Name

[4-(1,2-dihydroxyethyl)-2-methoxyphenyl]oxidanesulfonic acid

Traditional Name

mopeg sulfate

CAS Registry Number

3415-67-6

SMILES

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

InChI Identifier

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

InChI Key

WUFPNASKMLJSND-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
1,2-diol
Secondary alcohol
Ether
Primary alcohol
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0000559)

Source

Endogenous

Endogenous (HMDB: HMDB0000559)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

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

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.11 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-2.3	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2.2	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	24.14 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]+	160.054	31661259
DarkChem	[M-H]-	153.987	31661259
AllCCS	[M+H]+	157.937	32859911
AllCCS	[M-H]-	152.288	32859911
DeepCCS	[M+H]+	158.002	30932474
DeepCCS	[M-H]-	155.644	30932474
DeepCCS	[M-2H]-	188.53	30932474
DeepCCS	[M+Na]+	164.095	30932474
AllCCS	[M+H]+	157.9	32859911
AllCCS	[M+H-H2O]+	154.3	32859911
AllCCS	[M+NH4]+	161.3	32859911
AllCCS	[M+Na]+	162.2	32859911
AllCCS	[M-H]-	152.3	32859911
AllCCS	[M+Na-2H]-	152.7	32859911
AllCCS	[M+HCOO]-	153.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.35 minutes	32390414
Predicted by Siyang on May 30, 2022	10.0641 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.03 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	72.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1127.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	258.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	92.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	60.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	261.3 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	363.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	270.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	675.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	190.7 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	1087.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	209.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	211.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	428.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	249.6 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	168.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate	COC1=C(OS(O)(=O)=O)C=CC(=C1)C(O)CO	4071.8	Standard polar	33892256
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate	COC1=C(OS(O)(=O)=O)C=CC(=C1)C(O)CO	2078.0	Standard non polar	33892256
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate	COC1=C(OS(O)(=O)=O)C=CC(=C1)C(O)CO	2291.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate,1TMS,isomer #1	COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O	2229.2	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate,1TMS,isomer #2	COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1OS(=O)(=O)O	2248.7	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate,1TMS,isomer #3	COC1=CC(C(O)CO)=CC=C1OS(=O)(=O)O[Si](C)(C)C	2268.2	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate,2TMS,isomer #1	COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O	2181.7	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate,2TMS,isomer #2	COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C	2200.9	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate,2TMS,isomer #3	COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C	2220.2	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate,3TMS,isomer #1	COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C	2170.9	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate,3TMS,isomer #1	COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C	2424.8	Standard non polar	33892256
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate,3TMS,isomer #1	COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C	2867.7	Standard polar	33892256
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate,1TBDMS,isomer #1	COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O	2488.9	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate,1TBDMS,isomer #2	COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O	2509.3	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate,1TBDMS,isomer #3	COC1=CC(C(O)CO)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2498.0	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate,2TBDMS,isomer #1	COC1=CC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O	2696.3	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate,2TBDMS,isomer #2	COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2677.1	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate,2TBDMS,isomer #3	COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2710.6	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate,3TBDMS,isomer #1	COC1=CC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2877.5	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate,3TBDMS,isomer #1	COC1=CC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3194.7	Standard non polar	33892256
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate,3TBDMS,isomer #1	COC1=CC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3067.0	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-hydroxyphenylethyleneglycol sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-2790000000-7c3903505d875c849801	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate GC-MS (2 TMS) - 70eV, Positive	splash10-0200-4129000000-7ccee38f4fc39858f4d6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylethyleneglycol 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-hydroxyphenylethyleneglycol 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-hydroxyphenylethyleneglycol sulfate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	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-Methoxy-4-hydroxyphenylethyleneglycol sulfate 10V, Positive-QTOF	splash10-014i-0090000000-d64015fcc7dd0dfcf7c3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate 20V, Positive-QTOF	splash10-014j-0890000000-e8d58d2012b8901d1ab8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate 40V, Positive-QTOF	splash10-0udr-7930000000-be29f6411b0949ccca7f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate 10V, Negative-QTOF	splash10-03di-0090000000-9608dad0e094a41af4c3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate 20V, Negative-QTOF	splash10-0uyi-1960000000-b564e86015565735c1dc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate 40V, Negative-QTOF	splash10-00yi-3900000000-0ea9a64da4cfad1e32a8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate 10V, Negative-QTOF	splash10-03di-0090000000-38ce94dae333569cc61d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate 20V, Negative-QTOF	splash10-0002-2090000000-91698b2a2ae987fff98a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate 40V, Negative-QTOF	splash10-052b-9100000000-9857c45f245bf465a5d1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate 10V, Positive-QTOF	splash10-014j-0090000000-7f17610c197b80fd1fe3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate 20V, Positive-QTOF	splash10-016r-0900000000-25e5b26f8f0170dd363b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate 40V, Positive-QTOF	splash10-0a4i-1900000000-00717c244fd4e704eb9f	2021-09-24	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

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

FDB022119

KNApSAcK ID

Not Available

Chemspider ID

4039

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5543

PubChem Compound

4183

PDB ID

Not Available

ChEBI ID

137054

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

Boobis AR, Murray S, Jones DH, Reid JL, Davies DS: Urinary conjugates of 4-hydroxy-3-methoxyphenylethylene glycol do not provide an index of brain amine turnover in man. Clin Sci (Lond). 1980 Apr;58(4):311-6. [PubMed:7379456 ]
Hoaki Y, Nishikawa T, Ida Y, Kohno Y, Tanaka M: Effect of haloperidol administration on serum MHPG-SO4 levels in chronic schizophrenics. Kurume Med J. 1981;28(3):197-200. [PubMed:7343757 ]

Showing metabocard for 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate (HMDB0000559)

MOL for HMDB0000559 (3-Methoxy-4-hydroxyphenylethyleneglycol sulfate)

3D MOL for HMDB0000559 (3-Methoxy-4-hydroxyphenylethyleneglycol sulfate)

3D SDF for HMDB0000559 (3-Methoxy-4-hydroxyphenylethyleneglycol sulfate)

3D-SDF for HMDB0000559 (3-Methoxy-4-hydroxyphenylethyleneglycol sulfate)

PDB for HMDB0000559 (3-Methoxy-4-hydroxyphenylethyleneglycol sulfate)

3D PDB for HMDB0000559 (3-Methoxy-4-hydroxyphenylethyleneglycol sulfate)

SMILES for HMDB0000559 (3-Methoxy-4-hydroxyphenylethyleneglycol sulfate)

INCHI for HMDB0000559 (3-Methoxy-4-hydroxyphenylethyleneglycol sulfate)

Structure for HMDB0000559 (3-Methoxy-4-hydroxyphenylethyleneglycol sulfate)

3D Structure for HMDB0000559 (3-Methoxy-4-hydroxyphenylethyleneglycol sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra