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Showing metabocard for 3-Methoxyphenol sulfate (HMDB0304914)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-29 22:52:02 UTC
Update Date2021-09-29 22:52:02 UTC
HMDB IDHMDB0304914
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Methoxyphenol sulfate
Description3-Methoxyphenol sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review a significant number of articles have been published on 3-Methoxyphenol sulfate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304914 (3-Methoxyphenol sulfate)

  Mrv1652309302100522D          

 13 13  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304914 (3-Methoxyphenol sulfate)

HMDB0304914
     RDKit          3D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.0731    0.9780   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -0.3944   -0.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835   -0.7852    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -2.1258    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947   -2.5326    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -1.6078    0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043   -0.2701    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    0.6915    1.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110    1.3334   -0.1137 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.7385    1.4936   -1.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851    0.3288   -0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424    2.7861    0.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    0.1757    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    1.5163   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891    1.2994    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916    1.1724   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969   -2.8906   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914   -3.5926    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595   -1.8953    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850    3.0811   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735    1.2381    0.4416 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  7 13  2  0
 13  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
 12 20  1  0
 13 21  1  0
M  END
Download

3D SDF for HMDB0304914 (3-Methoxyphenol sulfate)

  Mrv1652309302100522D          

 13 13  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304914

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O5S/c1-11-6-3-2-4-7(5-6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)

> <INCHI_KEY>
CVTGPJBFQYCRGM-UHFFFAOYSA-N

> <FORMULA>
C7H8O5S

> <MOLECULAR_WEIGHT>
204.2

> <EXACT_MASS>
204.009244532

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.926250153421503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-methoxyphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
1.0366958823333334

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2957251882559655

> <JCHEM_PKA_STRONGEST_BASIC>
-4.841327882915084

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
44.493900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-methoxyphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304914 (3-Methoxyphenol sulfate)

HMDB0304914
     RDKit          3D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.0731    0.9780   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -0.3944   -0.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835   -0.7852    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -2.1258    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947   -2.5326    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -1.6078    0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043   -0.2701    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    0.6915    1.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110    1.3334   -0.1137 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.7385    1.4936   -1.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851    0.3288   -0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424    2.7861    0.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    0.1757    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    1.5163   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891    1.2994    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916    1.1724   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969   -2.8906   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914   -3.5926    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595   -1.8953    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850    3.0811   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735    1.2381    0.4416 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  7 13  2  0
 13  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
 12 20  1  0
 13 21  1  0
M  END
Download

PDB for HMDB0304914 (3-Methoxyphenol sulfate)

HEADER    PROTEIN                                 30-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       5.335  -0.000   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.105  -1.334   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.565   1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    5   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0304914 (3-Methoxyphenol sulfate)

COMPND    HMDB0304914
HETATM    1  C1  UNL     1       3.073   0.978  -0.280  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.752  -0.394  -0.283  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.483  -0.785   0.075  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.160  -2.126   0.075  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.095  -2.533   0.428  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.041  -1.608   0.786  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.704  -0.270   0.782  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.645   0.692   1.140  1.00  0.00           O  
HETATM    9  S1  UNL     1      -2.611   1.333  -0.114  1.00  0.00           S  
HETATM   10  O3  UNL     1      -1.739   1.494  -1.324  1.00  0.00           O  
HETATM   11  O4  UNL     1      -3.685   0.329  -0.399  1.00  0.00           O  
HETATM   12  O5  UNL     1      -3.242   2.786   0.415  1.00  0.00           O  
HETATM   13  C7  UNL     1       0.568   0.176   0.426  1.00  0.00           C  
HETATM   14  H1  UNL     1       2.310   1.516  -0.873  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.089   1.299   0.792  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.092   1.172  -0.675  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.897  -2.891  -0.206  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.391  -3.593   0.441  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.059  -1.895   1.075  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.985   3.081  -0.142  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.773   1.238   0.442  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   19
CONECT    7    8   13   13
CONECT    8    9
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   20
CONECT   13   21
END
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SMILES for HMDB0304914 (3-Methoxyphenol sulfate)

COC1=CC(OS(O)(=O)=O)=CC=C1
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INCHI for HMDB0304914 (3-Methoxyphenol sulfate)

InChI=1S/C7H8O5S/c1-11-6-3-2-4-7(5-6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Methoxyphenol sulfuric acidGenerator
3-Methoxyphenol sulphateGenerator
3-Methoxyphenol sulphuric acidGenerator
(3-Methoxyphenyl)oxidanesulfonateHMDB
(3-Methoxyphenyl)oxidanesulphonateHMDB
(3-Methoxyphenyl)oxidanesulphonic acidHMDB
Chemical FormulaC7H8O5S
Average Molecular Weight204.2
Monoisotopic Molecular Weight204.009244532
IUPAC Name(3-methoxyphenyl)oxidanesulfonic acid
Traditional Name(3-methoxyphenyl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
COC1=CC(OS(O)(=O)=O)=CC=C1
InChI Identifier
InChI=1S/C7H8O5S/c1-11-6-3-2-4-7(5-6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)
InChI KeyCVTGPJBFQYCRGM-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassArylsulfates
Direct ParentPhenylsulfates
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
  • Ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxyphenol sulfate 10V, Positive-QTOFsplash10-056r-0970000000-875be1e552bf043a26942021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxyphenol sulfate 20V, Positive-QTOFsplash10-00fr-3900000000-19318df7042c4aa522da2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxyphenol sulfate 40V, Positive-QTOFsplash10-0a6r-9500000000-5130f544102a7a82e3102021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxyphenol sulfate 10V, Negative-QTOFsplash10-0udi-0090000000-ca2df71642be8b8709e32021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxyphenol sulfate 20V, Negative-QTOFsplash10-0002-9020000000-6069bf3204347e82b4bc2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxyphenol sulfate 40V, Negative-QTOFsplash10-0002-9200000000-ba285ca5e0c67d4db71f2021-10-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound59815435
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Correia MSP, Jain A, Alotaibi W, Young Tie Yang P, Rodriguez-Mateos A, Globisch D: Comparative dietary sulfated metabolome analysis reveals unknown metabolic interactions of the gut microbiome and the human host. Free Radic Biol Med. 2020 Nov 20;160:745-754. doi: 10.1016/j.freeradbiomed.2020.09.006. Epub 2020 Sep 11. [PubMed:32927015 ]