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Showing metabocard for 3-Methylcatechol 2-sulfate (HMDB0240663)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-06-04 22:05:18 UTC
Update Date2022-03-07 03:18:20 UTC
HMDB IDHMDB0240663
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Methylcatechol 2-sulfate
Description3-Methylcatechol 2-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 very few articles have been published on 3-Methylcatechol 2-sulfate.
Structure
Data?1591308499
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240663 (3-Methylcatechol 2-sulfate)


  Mrv1652306052000052D          

 13 13  0  0  0  0            999 V2000
    5.8430   -6.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1286   -6.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140   -6.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -5.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1284   -5.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8430   -5.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5572   -6.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1284   -4.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2722   -4.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1444   -3.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -4.4505    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7319   -4.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5574   -5.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
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3D MOL for HMDB0240663 (3-Methylcatechol 2-sulfate)

HMDB0240663
     RDKit          3D
3-Methylcatechol 2-sulfate
 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.3056   -1.7292    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -0.3775    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119    0.1858   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330    1.4498   -1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712    2.1594   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390    1.5758   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125    2.2673    0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119    0.3159    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842   -0.2768    1.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -1.2105    0.2953 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.1449   -0.8734   -1.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391   -2.6614    0.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946   -0.8999    0.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919   -2.5255    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -1.7951    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043   -1.9047    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -0.4130   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229    1.8951   -1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289    3.1540   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    1.8226    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190   -0.1586    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  8  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
 13 21  1  0
M  END
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3D SDF for HMDB0240663 (3-Methylcatechol 2-sulfate)


  Mrv1652306052000052D          

 13 13  0  0  0  0            999 V2000
    5.8430   -6.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1286   -6.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140   -6.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -5.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1284   -5.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8430   -5.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5572   -6.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1284   -4.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2722   -4.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1444   -3.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -4.4505    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7319   -4.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5574   -5.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240663

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC(O)=C1OS(O)(=O)=O

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

> <INCHI_KEY>
TZVUCGJSHGKWCJ-UHFFFAOYSA-N

> <FORMULA>
C7H8O5S

> <MOLECULAR_WEIGHT>
204.2

> <EXACT_MASS>
204.009244532

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.751772622350792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-hydroxy-6-methylphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
2.0542232156666667

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.348954951784485

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2308563924744

> <JCHEM_PKA_STRONGEST_BASIC>
-4.410898359466622

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
45.0528

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-hydroxy-6-methylphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240663 (3-Methylcatechol 2-sulfate)

HMDB0240663
     RDKit          3D
3-Methylcatechol 2-sulfate
 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.3056   -1.7292    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -0.3775    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119    0.1858   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330    1.4498   -1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712    2.1594   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390    1.5758   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125    2.2673    0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119    0.3159    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842   -0.2768    1.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -1.2105    0.2953 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.1449   -0.8734   -1.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391   -2.6614    0.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946   -0.8999    0.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919   -2.5255    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -1.7951    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043   -1.9047    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -0.4130   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229    1.8951   -1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289    3.1540   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    1.8226    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190   -0.1586    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  8  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
 13 21  1  0
M  END
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PDB for HMDB0240663 (3-Methylcatechol 2-sulfate)

HEADER    PROTEIN                                 05-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JUN-20         0                                  
HETATM    1  C   UNK     0      10.907 -12.167   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.573 -12.937   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.240 -12.167   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.239 -10.627   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.573  -9.857   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.907 -10.627   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.240 -12.937   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.573  -8.317   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      13.575  -7.538   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      11.470  -6.976   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0      12.239  -8.308   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0      10.700  -8.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      12.241  -9.857   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    1   13                                                  
CONECT    7    1                                                            
CONECT    8    5                                                            
CONECT    9   11                                                            
CONECT   10   11                                                            
CONECT   11   12   13   10    9                                             
CONECT   12   11                                                            
CONECT   13   11    6                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0240663 (3-Methylcatechol 2-sulfate)

COMPND    HMDB0240663
HETATM    1  C1  UNL     1      -1.306  -1.729   0.736  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.180  -0.377   0.149  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.212   0.186  -0.611  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.033   1.450  -1.131  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.871   2.159  -0.918  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.139   1.576  -0.159  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.313   2.267   0.067  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.012   0.316   0.372  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.984  -0.277   1.129  1.00  0.00           O  
HETATM   10  S1  UNL     1       2.139  -1.210   0.295  1.00  0.00           S  
HETATM   11  O3  UNL     1       2.145  -0.873  -1.186  1.00  0.00           O  
HETATM   12  O4  UNL     1       1.839  -2.661   0.412  1.00  0.00           O  
HETATM   13  O5  UNL     1       3.695  -0.900   0.854  1.00  0.00           O  
HETATM   14  H1  UNL     1      -0.892  -2.525   0.109  1.00  0.00           H  
HETATM   15  H2  UNL     1      -0.834  -1.795   1.754  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.404  -1.905   0.927  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.103  -0.413  -0.747  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.823   1.895  -1.719  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.729   3.154  -1.327  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.026   1.823   0.619  1.00  0.00           H  
HETATM   21  H8  UNL     1       4.119  -0.159   0.375  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    8
CONECT    3    4   17
CONECT    4    5    5   18
CONECT    5    6   19
CONECT    6    7    8    8
CONECT    7   20
CONECT    8    9
CONECT    9   10
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   21
END
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SMILES for HMDB0240663 (3-Methylcatechol 2-sulfate)

CC1=CC=CC(O)=C1OS(O)(=O)=O
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INCHI for HMDB0240663 (3-Methylcatechol 2-sulfate)

InChI=1S/C7H8O5S/c1-5-3-2-4-6(8)7(5)12-13(9,10)11/h2-4,8H,1H3,(H,9,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Methylcatechol 2-sulfuric acidGenerator
3-Methylcatechol 2-sulphateGenerator
3-Methylcatechol 2-sulphuric acidGenerator
(2-Hydroxy-6-methylphenyl)oxidanesulfonateHMDB
(2-Hydroxy-6-methylphenyl)oxidanesulphonateHMDB
(2-Hydroxy-6-methylphenyl)oxidanesulphonic acidHMDB
3-Methylcatechol monosulfateHMDB
3-Methylcatechol monosulphateHMDB
3-Methylcatechol sulfateHMDB
3-Methylcatechol sulphateHMDB
3-Methylcatechol 2-sulfateHMDB
Chemical FormulaC7H8O5S
Average Molecular Weight204.2
Monoisotopic Molecular Weight204.009244532
IUPAC Name(2-hydroxy-6-methylphenyl)oxidanesulfonic acid
Traditional Name(2-hydroxy-6-methylphenyl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
CC1=CC=CC(O)=C1OS(O)(=O)=O
InChI Identifier
InChI=1S/C7H8O5S/c1-5-3-2-4-6(8)7(5)12-13(9,10)11/h2-4,8H,1H3,(H,9,10,11)
InChI KeyTZVUCGJSHGKWCJ-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
  • M-cresol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Benzenoid
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP-0.69ALOGPS
logP2.05ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.05 m³·mol⁻¹ChemAxon
Polarizability17.75 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+136.99430932474
DeepCCS[M-H]-133.16730932474
DeepCCS[M-2H]-170.75130932474
DeepCCS[M+Na]+146.2930932474
AllCCS[M+H]+145.532859911
AllCCS[M+H-H2O]+141.532859911
AllCCS[M+NH4]+149.132859911
AllCCS[M+Na]+150.132859911
AllCCS[M-H]-135.632859911
AllCCS[M+Na-2H]-136.632859911
AllCCS[M+HCOO]-137.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methylcatechol 2-sulfateCC1=CC=CC(O)=C1OS(O)(=O)=O3265.7Standard polar33892256
3-Methylcatechol 2-sulfateCC1=CC=CC(O)=C1OS(O)(=O)=O1592.7Standard non polar33892256
3-Methylcatechol 2-sulfateCC1=CC=CC(O)=C1OS(O)(=O)=O1674.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Methylcatechol 2-sulfate,1TMS,isomer #1CC1=CC=CC(O[Si](C)(C)C)=C1OS(=O)(=O)O1797.9Semi standard non polar33892256
3-Methylcatechol 2-sulfate,1TMS,isomer #2CC1=CC=CC(O)=C1OS(=O)(=O)O[Si](C)(C)C1720.0Semi standard non polar33892256
3-Methylcatechol 2-sulfate,2TMS,isomer #1CC1=CC=CC(O[Si](C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C1791.2Semi standard non polar33892256
3-Methylcatechol 2-sulfate,2TMS,isomer #1CC1=CC=CC(O[Si](C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C1924.3Standard non polar33892256
3-Methylcatechol 2-sulfate,2TMS,isomer #1CC1=CC=CC(O[Si](C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C2305.3Standard polar33892256
3-Methylcatechol 2-sulfate,1TBDMS,isomer #1CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O2052.5Semi standard non polar33892256
3-Methylcatechol 2-sulfate,1TBDMS,isomer #2CC1=CC=CC(O)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C1965.0Semi standard non polar33892256
3-Methylcatechol 2-sulfate,2TBDMS,isomer #1CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2288.0Semi standard non polar33892256
3-Methylcatechol 2-sulfate,2TBDMS,isomer #1CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2478.5Standard non polar33892256
3-Methylcatechol 2-sulfate,2TBDMS,isomer #1CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2481.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylcatechol 2-sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcatechol 2-sulfate 10V, Positive-QTOFsplash10-0a4i-0090000000-bbf5ccc79aca20b2bdff2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcatechol 2-sulfate 20V, Positive-QTOFsplash10-0a4i-5910000000-362e1276ec40aa7451522021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcatechol 2-sulfate 40V, Positive-QTOFsplash10-066r-9200000000-d772c7e82912381208bd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcatechol 2-sulfate 10V, Negative-QTOFsplash10-0udi-0090000000-ca2df71642be8b8709e32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcatechol 2-sulfate 20V, Negative-QTOFsplash10-0udi-1090000000-d5b484f8a9d7110927f12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcatechol 2-sulfate 40V, Negative-QTOFsplash10-001i-9100000000-f206bd4a4361ea46ce092021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
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 CompoundNot Available
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. Zhu Y, Wang P, Sha W, Sang S: Urinary Biomarkers of Whole Grain Wheat Intake Identified by Non-targeted and Targeted Metabolomics Approaches. Sci Rep. 2016 Nov 2;6:36278. doi: 10.1038/srep36278. [PubMed:27805021 ]