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Showing metabocard for Pyrogallol-2-O-sulphate (HMDB0060018)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-04-09 21:19:57 UTC
Update Date2023-02-21 17:29:41 UTC
HMDB IDHMDB0060018
Secondary Accession Numbers
  • HMDB60018
Metabolite Identification
Common NamePyrogallol-2-O-sulphate
DescriptionPyrogallol-2-O-sulphate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Pyrogallol-2-O-sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000581
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060018 (Pyrogallol-2-O-sulphate)


  Mrv1652303102016582D          

 13 13  0  0  0  0            999 V2000
    1.4289    0.0000    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
    0.7145   -0.4125    0.0000 C   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
    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   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
   -1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060018 (Pyrogallol-2-O-sulphate)

HMDB0060018
     RDKit          3D
Pyrogallol-2-O-sulphate
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.5848    1.9421   -0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    0.4570   -0.6057 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.5087    0.0606   -1.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -0.4460    0.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    0.3036   -1.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707    0.0793   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -1.2299   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482   -2.2652   -0.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -1.5173    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063   -0.4725    1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    0.8358    0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946    1.1328   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267    2.4143   -0.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.8470    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515   -2.1486   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -2.5243    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685   -0.6520    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    1.6400    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    3.2374   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  6  1  0
  4 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 13 19  1  0
M  END
Download

3D SDF for HMDB0060018 (Pyrogallol-2-O-sulphate)


  Mrv1652303102016582D          

 13 13  0  0  0  0            999 V2000
    1.4289    0.0000    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
    0.7145   -0.4125    0.0000 C   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
    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   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
   -1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060018

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=CC(O)=C1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O6S/c7-4-2-1-3-5(8)6(4)12-13(9,10)11/h1-3,7-8H,(H,9,10,11)

> <INCHI_KEY>
XADBYTWTQXSBAF-UHFFFAOYSA-N

> <FORMULA>
C6H6O6S

> <MOLECULAR_WEIGHT>
206.173

> <EXACT_MASS>
205.988508614

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.693333049878227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,6-dihydroxyphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
1.8872365046666664

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.016633251697206

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5922119284051197

> <JCHEM_PKA_STRONGEST_BASIC>
-4.115842804420493

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
41.9925

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,6-dihydroxyphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060018 (Pyrogallol-2-O-sulphate)

HMDB0060018
     RDKit          3D
Pyrogallol-2-O-sulphate
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.5848    1.9421   -0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    0.4570   -0.6057 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.5087    0.0606   -1.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -0.4460    0.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    0.3036   -1.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707    0.0793   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -1.2299   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482   -2.2652   -0.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -1.5173    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063   -0.4725    1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    0.8358    0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946    1.1328   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267    2.4143   -0.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.8470    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515   -2.1486   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -2.5243    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685   -0.6520    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    1.6400    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    3.2374   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  6  1  0
  4 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 13 19  1  0
M  END
Download

PDB for HMDB0060018 (Pyrogallol-2-O-sulphate)

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.437   2.874   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.897   0.206   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      -2.667   1.540   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6    7                                                  
CONECT    5    3    6    8                                                  
CONECT    6    4    5   12                                                  
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9   13                                                            
CONECT   10   13                                                            
CONECT   11   13                                                            
CONECT   12    6   13                                                       
CONECT   13    9   10   11   12                                             
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0060018 (Pyrogallol-2-O-sulphate)

COMPND    HMDB0060018
HETATM    1  O1  UNL     1       2.585   1.942  -0.306  1.00  0.00           O  
HETATM    2  S1  UNL     1       2.446   0.457  -0.606  1.00  0.00           S  
HETATM    3  O2  UNL     1       3.509   0.061  -1.567  1.00  0.00           O  
HETATM    4  O3  UNL     1       2.444  -0.446   0.795  1.00  0.00           O  
HETATM    5  O4  UNL     1       0.938   0.304  -1.421  1.00  0.00           O  
HETATM    6  C1  UNL     1      -0.171   0.079  -0.590  1.00  0.00           C  
HETATM    7  C2  UNL     1      -0.492  -1.230  -0.313  1.00  0.00           C  
HETATM    8  O5  UNL     1       0.248  -2.265  -0.834  1.00  0.00           O  
HETATM    9  C3  UNL     1      -1.565  -1.517   0.494  1.00  0.00           C  
HETATM   10  C4  UNL     1      -2.306  -0.472   1.015  1.00  0.00           C  
HETATM   11  C5  UNL     1      -1.975   0.836   0.731  1.00  0.00           C  
HETATM   12  C6  UNL     1      -0.895   1.133  -0.082  1.00  0.00           C  
HETATM   13  O6  UNL     1      -0.527   2.414  -0.392  1.00  0.00           O  
HETATM   14  H1  UNL     1       3.300  -0.847   1.025  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.051  -2.149  -1.435  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.835  -2.524   0.724  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.169  -0.652   1.662  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.580   1.640   1.158  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.007   3.237  -0.059  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   14
CONECT    5    6
CONECT    6    7    7   12
CONECT    7    8    9
CONECT    8   15
CONECT    9   10   10   16
CONECT   10   11   17
CONECT   11   12   12   18
CONECT   12   13
CONECT   13   19
END
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SMILES for HMDB0060018 (Pyrogallol-2-O-sulphate)

OC1=CC=CC(O)=C1OS(O)(=O)=O
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INCHI for HMDB0060018 (Pyrogallol-2-O-sulphate)

InChI=1S/C6H6O6S/c7-4-2-1-3-5(8)6(4)12-13(9,10)11/h1-3,7-8H,(H,9,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Pyrogallol-2-O-sulfateGenerator
Pyrogallol-2-O-sulfuric acidGenerator
Pyrogallol-2-O-sulphuric acidGenerator
(2,6-Dihydroxyphenyl)oxidanesulfonateGenerator
(2,6-Dihydroxyphenyl)oxidanesulphonateGenerator
(2,6-Dihydroxyphenyl)oxidanesulphonic acidGenerator
Chemical FormulaC6H6O6S
Average Molecular Weight206.173
Monoisotopic Molecular Weight205.988508614
IUPAC Name(2,6-dihydroxyphenyl)oxidanesulfonic acid
Traditional Name(2,6-dihydroxyphenyl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=CC=CC(O)=C1OS(O)(=O)=O
InChI Identifier
InChI=1S/C6H6O6S/c7-4-2-1-3-5(8)6(4)12-13(9,10)11/h1-3,7-8H,(H,9,10,11)
InChI KeyXADBYTWTQXSBAF-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
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Benzenoid
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Organic salt
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Water Solubility9.48 g/LALOGPS
logP-0.66ALOGPS
logP1.89ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)-2.6ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.99 m³·mol⁻¹ChemAxon
Polarizability16.69 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.99531661259
DarkChem[M-H]-139.24731661259
DeepCCS[M+H]+135.31730932474
DeepCCS[M-H]-131.4930932474
DeepCCS[M-2H]-169.21930932474
DeepCCS[M+Na]+144.75730932474
AllCCS[M+H]+143.932859911
AllCCS[M+H-H2O]+139.832859911
AllCCS[M+NH4]+147.732859911
AllCCS[M+Na]+148.832859911
AllCCS[M-H]-133.732859911
AllCCS[M+Na-2H]-134.532859911
AllCCS[M+HCOO]-135.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Pyrogallol-2-O-sulphateOC1=CC=CC(O)=C1OS(O)(=O)=O3560.0Standard polar33892256
Pyrogallol-2-O-sulphateOC1=CC=CC(O)=C1OS(O)(=O)=O1635.6Standard non polar33892256
Pyrogallol-2-O-sulphateOC1=CC=CC(O)=C1OS(O)(=O)=O1672.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pyrogallol-2-O-sulphate,1TMS,isomer #1C[Si](C)(C)OC1=CC=CC(O)=C1OS(=O)(=O)O1889.0Semi standard non polar33892256
Pyrogallol-2-O-sulphate,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)OC1=C(O)C=CC=C1O1838.1Semi standard non polar33892256
Pyrogallol-2-O-sulphate,2TMS,isomer #1C[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C)=C1OS(=O)(=O)O1940.6Semi standard non polar33892256
Pyrogallol-2-O-sulphate,2TMS,isomer #2C[Si](C)(C)OC1=CC=CC(O)=C1OS(=O)(=O)O[Si](C)(C)C1887.1Semi standard non polar33892256
Pyrogallol-2-O-sulphate,3TMS,isomer #1C[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C1958.7Semi standard non polar33892256
Pyrogallol-2-O-sulphate,3TMS,isomer #1C[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C2140.0Standard non polar33892256
Pyrogallol-2-O-sulphate,3TMS,isomer #1C[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C2350.6Standard polar33892256
Pyrogallol-2-O-sulphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC(O)=C1OS(=O)(=O)O2144.1Semi standard non polar33892256
Pyrogallol-2-O-sulphate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=C(O)C=CC=C1O2086.7Semi standard non polar33892256
Pyrogallol-2-O-sulphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O2432.5Semi standard non polar33892256
Pyrogallol-2-O-sulphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=CC(O)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2388.4Semi standard non polar33892256
Pyrogallol-2-O-sulphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2641.6Semi standard non polar33892256
Pyrogallol-2-O-sulphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2972.5Standard non polar33892256
Pyrogallol-2-O-sulphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2615.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pyrogallol-2-O-sulphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-3920000000-a764be1d3bf58c28ef192017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyrogallol-2-O-sulphate GC-MS (2 TMS) - 70eV, Positivesplash10-00di-9482000000-3e0056791f8a449b38312017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyrogallol-2-O-sulphate 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 - Pyrogallol-2-O-sulphate 10V, Positive-QTOFsplash10-0a4i-0090000000-6b9abc3acafc2cc1567e2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrogallol-2-O-sulphate 20V, Positive-QTOFsplash10-056r-2950000000-b9b8764241cd205c88ba2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrogallol-2-O-sulphate 40V, Positive-QTOFsplash10-014i-9000000000-55ef5e33c806534105582017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrogallol-2-O-sulphate 10V, Negative-QTOFsplash10-0udi-0090000000-502b92d0ba36944d38c12017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrogallol-2-O-sulphate 20V, Negative-QTOFsplash10-004i-2930000000-66c7fbaafd3d853892d92017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrogallol-2-O-sulphate 40V, Negative-QTOFsplash10-004i-9800000000-4d891fb9a96d8f7c484b2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrogallol-2-O-sulphate 10V, Positive-QTOFsplash10-0a6r-0490000000-b0de2f5306318c5aa6472021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrogallol-2-O-sulphate 20V, Positive-QTOFsplash10-056r-3900000000-aa80d6f5a54af35f9cd22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrogallol-2-O-sulphate 40V, Positive-QTOFsplash10-0693-9400000000-8bc0e99b7b053cf0b2c32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrogallol-2-O-sulphate 10V, Negative-QTOFsplash10-0udi-0090000000-b346cb631d4a34e2848b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrogallol-2-O-sulphate 20V, Negative-QTOFsplash10-0zi0-2950000000-80a205f914b3c3a71a042021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrogallol-2-O-sulphate 40V, Negative-QTOFsplash10-014i-9100000000-c00849ed3a924ba2c4ee2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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)MaleNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093751
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound92013661
PDB IDNot Available
ChEBI ID89615
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. van der Hooft JJ, de Vos RC, Mihaleva V, Bino RJ, Ridder L, de Roo N, Jacobs DM, van Duynhoven JP, Vervoort J: Structural elucidation and quantification of phenolic conjugates present in human urine after tea intake. Anal Chem. 2012 Aug 21;84(16):7263-71. doi: 10.1021/ac3017339. Epub 2012 Aug 2. [PubMed:22827565 ]