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Showing metabocard for 3-hydroxybenzoic acid-3-O-sulphate (HMDB0059968)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-04-09 21:16:48 UTC
Update Date2020-11-09 23:21:31 UTC
HMDB IDHMDB0059968
Secondary Accession Numbers
  • HMDB59968
Metabolite Identification
Common Name3-hydroxybenzoic acid-3-O-sulphate
Description3-hydroxybenzoic acid-3-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. 3-hydroxybenzoic acid-3-O-sulphate is a conjugate of 3-hydroxybenzoic acid and sulphate. 3-hydroxybenzoic acid-3-O-sulphate is an extremely strong acidic compound (based on its pKa). 3-Hydroxybenzoic acid can be formed by a Pseudomonas species from 3-chlorobenzoic acid. 3-Hydroxybenzoic acid is a monohydroxybenzoic acid.
Structure
Data?1563865999
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059968 (3-hydroxybenzoic acid-3-O-sulphate)


  Mrv1652303102016562D          

 14 14  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
    0.0000    0.8250    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   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
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    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
   -0.7145   -1.2375    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
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059968 (3-hydroxybenzoic acid-3-O-sulphate)

HMDB0059968
     RDKit          3D
3-hydroxybenzoic acid-3-O-sulphate
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.4243   -1.4003    2.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667   -0.7594    1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -0.3790    0.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -0.4343    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762    0.2758   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803    0.6010   -1.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988    0.1890   -1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -0.5172   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972   -0.9279   -0.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941    0.1254    0.7404 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.2957    0.5242    2.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    1.3998   -0.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344   -0.6275    1.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179   -0.8375    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5766   -0.1484    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866    0.5905   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    1.1584   -2.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    0.4327   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809   -0.3584    0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -1.3919    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  8 14  2  0
 14  4  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
 13 19  1  0
 14 20  1  0
M  END
Download

3D SDF for HMDB0059968 (3-hydroxybenzoic acid-3-O-sulphate)


  Mrv1652303102016562D          

 14 14  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
    0.0000    0.8250    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   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
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    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
   -0.7145   -1.2375    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
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059968

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O6S/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)

> <INCHI_KEY>
MZYPOJMKJHCOQG-UHFFFAOYSA-N

> <FORMULA>
C7H6O6S

> <MOLECULAR_WEIGHT>
218.184

> <EXACT_MASS>
217.988508614

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
18.163827439184505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(sulfooxy)benzoic acid

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
0.851950056

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.806488177979566

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.564971511947154

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
45.2869

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(sulfooxy)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0059968 (3-hydroxybenzoic acid-3-O-sulphate)

HMDB0059968
     RDKit          3D
3-hydroxybenzoic acid-3-O-sulphate
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.4243   -1.4003    2.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667   -0.7594    1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -0.3790    0.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -0.4343    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762    0.2758   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803    0.6010   -1.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988    0.1890   -1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -0.5172   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972   -0.9279   -0.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941    0.1254    0.7404 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.2957    0.5242    2.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    1.3998   -0.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344   -0.6275    1.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179   -0.8375    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5766   -0.1484    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866    0.5905   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    1.1584   -2.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    0.4327   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809   -0.3584    0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -1.3919    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  8 14  2  0
 14  4  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
 13 19  1  0
 14 20  1  0
M  END
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PDB for HMDB0059968 (3-hydroxybenzoic acid-3-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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0      -1.334  -2.310   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    5    6                                                       
CONECT    5    2    4    7                                                  
CONECT    6    3    4   13                                                  
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10   14                                                            
CONECT   11   14                                                            
CONECT   12   14                                                            
CONECT   13    6   14                                                       
CONECT   14   10   11   12   13                                             
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0059968 (3-hydroxybenzoic acid-3-O-sulphate)

COMPND    HMDB0059968
HETATM    1  O1  UNL     1      -2.424  -1.400   2.091  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.667  -0.759   1.039  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.982  -0.379   0.792  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.596  -0.434   0.120  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.876   0.276  -1.042  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.880   0.601  -1.937  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.399   0.189  -1.622  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.688  -0.517  -0.470  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.997  -0.928  -0.168  1.00  0.00           O  
HETATM   10  S1  UNL     1       2.994   0.125   0.740  1.00  0.00           S  
HETATM   11  O4  UNL     1       2.296   0.524   2.023  1.00  0.00           O  
HETATM   12  O5  UNL     1       3.181   1.400  -0.046  1.00  0.00           O  
HETATM   13  O6  UNL     1       4.434  -0.627   1.091  1.00  0.00           O  
HETATM   14  C7  UNL     1      -0.318  -0.838   0.419  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.577  -0.148   1.590  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.887   0.591  -1.271  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.091   1.158  -2.852  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.200   0.433  -2.310  1.00  0.00           H  
HETATM   19  H5  UNL     1       5.181  -0.358   0.494  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.073  -1.392   1.318  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5    5   14
CONECT    5    6   16
CONECT    6    7    7   17
CONECT    7    8   18
CONECT    8    9   14   14
CONECT    9   10
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   19
CONECT   14   20
END
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SMILES for HMDB0059968 (3-hydroxybenzoic acid-3-O-sulphate)

OC(=O)C1=CC(OS(O)(=O)=O)=CC=C1
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INCHI for HMDB0059968 (3-hydroxybenzoic acid-3-O-sulphate)

InChI=1S/C7H6O6S/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Hydroxybenzoate-3-O-sulfateGenerator
3-Hydroxybenzoate-3-O-sulphateGenerator
3-Hydroxybenzoic acid-3-O-sulfuric acidGenerator
3-Hydroxybenzoic acid-3-O-sulphuric acidGenerator
3-(Sulfooxy)benzoateGenerator
3-(Sulphooxy)benzoateGenerator
3-(Sulphooxy)benzoic acidGenerator
Chemical FormulaC7H6O6S
Average Molecular Weight218.184
Monoisotopic Molecular Weight217.988508614
IUPAC Name3-(sulfooxy)benzoic acid
Traditional Name3-(sulfooxy)benzoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC(OS(O)(=O)=O)=CC=C1
InChI Identifier
InChI=1S/C7H6O6S/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
InChI KeyMZYPOJMKJHCOQG-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
  • Benzoic acid or derivatives
  • Benzoic acid
  • Phenoxy compound
  • Benzoyl
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Benzenoid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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
Water Solubility3.38 g/LALOGPS
logP-0.85ALOGPS
logP0.85ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)-2.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.9 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.29 m³·mol⁻¹ChemAxon
Polarizability18.16 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
DarkChem[M+H]+147.73631661259
DarkChem[M-H]-142.59731661259
DeepCCS[M+H]+146.14130932474
DeepCCS[M-H]-143.74530932474
DeepCCS[M-2H]-177.35730932474
DeepCCS[M+Na]+152.06630932474
AllCCS[M+H]+145.732859911
AllCCS[M+H-H2O]+141.732859911
AllCCS[M+NH4]+149.432859911
AllCCS[M+Na]+150.532859911
AllCCS[M-H]-137.532859911
AllCCS[M+Na-2H]-138.032859911
AllCCS[M+HCOO]-138.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-hydroxybenzoic acid-3-O-sulphateOC(=O)C1=CC(OS(O)(=O)=O)=CC=C13556.1Standard polar33892256
3-hydroxybenzoic acid-3-O-sulphateOC(=O)C1=CC(OS(O)(=O)=O)=CC=C11643.3Standard non polar33892256
3-hydroxybenzoic acid-3-O-sulphateOC(=O)C1=CC(OS(O)(=O)=O)=CC=C11950.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-hydroxybenzoic acid-3-O-sulphate,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC(OS(=O)(=O)O)=C11911.1Semi standard non polar33892256
3-hydroxybenzoic acid-3-O-sulphate,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)OC1=CC=CC(C(=O)O)=C12006.9Semi standard non polar33892256
3-hydroxybenzoic acid-3-O-sulphate,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C11947.1Semi standard non polar33892256
3-hydroxybenzoic acid-3-O-sulphate,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C12049.3Standard non polar33892256
3-hydroxybenzoic acid-3-O-sulphate,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C12625.9Standard polar33892256
3-hydroxybenzoic acid-3-O-sulphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OS(=O)(=O)O)=C12192.7Semi standard non polar33892256
3-hydroxybenzoic acid-3-O-sulphate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC(C(=O)O)=C12269.6Semi standard non polar33892256
3-hydroxybenzoic acid-3-O-sulphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12452.4Semi standard non polar33892256
3-hydroxybenzoic acid-3-O-sulphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12537.4Standard non polar33892256
3-hydroxybenzoic acid-3-O-sulphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12752.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-hydroxybenzoic acid-3-O-sulphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00y0-2930000000-12f681c6a0646d4165002017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-hydroxybenzoic acid-3-O-sulphate GC-MS (1 TMS) - 70eV, Positivesplash10-0fk9-7390000000-31144478a1ae8561a8132017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-hydroxybenzoic acid-3-O-sulphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-hydroxybenzoic acid-3-O-sulphate 30V, Negative-QTOFsplash10-0006-9300000000-b45d1fa0dc87331e808a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-hydroxybenzoic acid-3-O-sulphate 10V, Negative-QTOFsplash10-014i-0490000000-b5d083ada5f2b04b10202021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxybenzoic acid-3-O-sulphate 10V, Positive-QTOFsplash10-0uxr-0290000000-56a388e40b7fa02394a92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxybenzoic acid-3-O-sulphate 20V, Positive-QTOFsplash10-0fk9-0960000000-adb7ea7901f64b607d242017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxybenzoic acid-3-O-sulphate 40V, Positive-QTOFsplash10-03di-9200000000-6cc30570381034c6be982017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxybenzoic acid-3-O-sulphate 10V, Negative-QTOFsplash10-014i-0490000000-72571253054ef25480702017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxybenzoic acid-3-O-sulphate 20V, Negative-QTOFsplash10-00rl-3920000000-656c01da2196f0ee96ff2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxybenzoic acid-3-O-sulphate 40V, Negative-QTOFsplash10-0006-9300000000-ecb2bf40b90060f747512017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxybenzoic acid-3-O-sulphate 10V, Positive-QTOFsplash10-014r-2980000000-354b562701d45e664d682021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxybenzoic acid-3-O-sulphate 20V, Positive-QTOFsplash10-0udi-1490000000-44a9a42070c5b51633052021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxybenzoic acid-3-O-sulphate 40V, Positive-QTOFsplash10-0zmj-9700000000-2c13f8360d5cd2c8b4a52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxybenzoic acid-3-O-sulphate 10V, Negative-QTOFsplash10-00xr-0940000000-3898d847ae110f97f3af2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxybenzoic acid-3-O-sulphate 20V, Negative-QTOFsplash10-00di-0910000000-f4307dd0097c09e8db672021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-hydroxybenzoic acid-3-O-sulphate 40V, Negative-QTOFsplash10-0006-9400000000-5a23a06ee29f497ce7592021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleNormal details
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 IDFDB093611
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21126437
PDB IDNot Available
ChEBI ID88717
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 ]