NP-MRD: Showing NP-Card for 3-Methoxy-4-Hydroxyphenylglycol sulfate (NP0000798)

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Record Information

Version

1.0

Created at

2006-08-06 10:01:54 UTC

Updated at

2021-06-29 00:47:44 UTC

NP-MRD ID

NP0000798

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Methoxy-4-Hydroxyphenylglycol sulfate

Description

3-Methoxy-4-Hydroxyphenylglycol sulfate, also known as (3-methoxy-4-sulfonyloxyphenyl)glycol or MHPG-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 is a member of phenols and an alcohol.

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>
NP0000798

> <DATABASE_NAME>
NP-MRD

> <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

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	HMDB
3-Methoxy-4-hydroxyphenylglycol sulfate conjugate	HMDB
4-Hydroxy-3-methoxyphenylethylene glycol 4-sulfate	HMDB
3-Methoxy-4--hydroxyphenylethyleneglycol sulfate	HMDB
[2-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulfonate	HMDB
[2-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulphonate	HMDB
[2-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulphonic acid	HMDB
3-Methoxy-4-hydroxyphenylglycol sulfate	MeSH

Chemical Formula

C₉H₁₂O₇S

Average Mass

264.2520 Da

Monoisotopic Mass

264.03037 Da

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

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, simulated)	varshavi.d26@gmail.com	Not Available	Not Available	2021-08-09	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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

Physical Properties

State

Solid

Experimental 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

Predicted 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

External Links

HMDB ID

HMDB0003332

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Good Scents ID

Not Available

References

General References

Wishart DS, Knox C, Guo AC, Eisner R, Young N, Gautam B, Hau DD, Psychogios N, Dong E, Bouatra S, Mandal R, Sinelnikov I, Xia J, Jia L, Cruz JA, Lim E, Sobsey CA, Shrivastava S, Huang P, Liu P, Fang L, Peng J, Fradette R, Cheng D, Tzur D, Clements M, Lewis A, De Souza A, Zuniga A, Dawe M, Xiong Y, Clive D, Greiner R, Nazyrova A, Shaykhutdinov R, Li L, Vogel HJ, Forsythe I: HMDB: a knowledgebase for the human metabolome. Nucleic Acids Res. 2009 Jan;37(Database issue):D603-10. doi: 10.1093/nar/gkn810. Epub 2008 Oct 25. [PubMed:18953024 ]
Wang S, Xiao C, Liu C, Li J, Fang F, Lu X, Zhang C, Xu F: Identification of Biomarkers of Sepsis-Associated Acute Kidney Injury in Pediatric Patients Based on UPLC-QTOF/MS. Inflammation. 2020 Apr;43(2):629-640. doi: 10.1007/s10753-019-01144-5. [PubMed:31828589 ]
Watanabe K, Miura I, Kanno-Nozaki K, Horikoshi S, Mashiko H, Niwa S, Yabe H: Associations between five-factor model of the Positive and Negative Syndrome Scale and plasma levels of monoamine metabolite in patients with schizophrenia. Psychiatry Res. 2015 Dec 15;230(2):419-23. doi: 10.1016/j.psychres.2015.09.030. Epub 2015 Sep 21. [PubMed:26416588 ]
Soda E, Miura I, Hoshino H, Kanno-Nozaki K, Ota T, Oguchi H, Watanabe K, Yang Q, Mashiko H, Niwa S: Impacts of age on plasma monoamine metabolite concentrations in a large cohort of healthy individuals. Psychiatry Res. 2014 Dec 15;220(1-2):639-45. doi: 10.1016/j.psychres.2014.08.031. Epub 2014 Aug 24. [PubMed:25200191 ]
Folz JS, Shalon D, Fiehn O: Metabolomics analysis of time-series human small intestine lumen samples collected in vivo. Food Funct. 2021 Oct 4;12(19):9405-9415. doi: 10.1039/d1fo01574e. [PubMed:34606553 ]

Showing NP-Card for 3-Methoxy-4-Hydroxyphenylglycol sulfate (NP0000798)

MOL for NP0000798 (3-Methoxy-4-Hydroxyphenylglycol sulfate)

3D MOL for NP0000798 (3-Methoxy-4-Hydroxyphenylglycol sulfate)

3D SDF for NP0000798 (3-Methoxy-4-Hydroxyphenylglycol sulfate)

3D-SDF for NP0000798 (3-Methoxy-4-Hydroxyphenylglycol sulfate)

PDB for NP0000798 (3-Methoxy-4-Hydroxyphenylglycol sulfate)

3D PDB for NP0000798 (3-Methoxy-4-Hydroxyphenylglycol sulfate)

SMILES for NP0000798 (3-Methoxy-4-Hydroxyphenylglycol sulfate)

INCHI for NP0000798 (3-Methoxy-4-Hydroxyphenylglycol sulfate)

Structure for NP0000798 (3-Methoxy-4-Hydroxyphenylglycol sulfate)

3D Structure for NP0000798 (3-Methoxy-4-Hydroxyphenylglycol sulfate)