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Showing metabocard for O-Phenolsulfonic acid (HMDB0304953)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-10-08 16:13:31 UTC
Update Date2021-10-08 16:22:12 UTC
HMDB IDHMDB0304953
Secondary Accession NumbersNone
Metabolite Identification
Common NameO-Phenolsulfonic acid
Description2-hydroxybenzenesulfonic acid, also known as O-phenolsulfonic acid or O-phenolsulphonate, belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. An arenesulfonic acid that is phenol substituted by a sulfo group at C-2. 2-hydroxybenzenesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304953 (O-Phenolsulfonic acid)


  Mrv1572004191602502D          

 11 11  0  0  0  0            999 V2000
    0.7145   -0.4125    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
   -0.0000    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
    0.0000    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0304953 (O-Phenolsulfonic acid)

HMDB0304953
     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.5764    0.9535   -1.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656    0.3315   -0.0455 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.4443    1.3624    1.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833   -1.0134    0.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515   -0.0190   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -1.2858    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -1.5084    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930   -0.5125    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253    0.7569   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    0.9954   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612    2.2582   -0.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.6105    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -2.0714    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -2.5141    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600   -0.7060    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    1.5855   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    2.9977   -0.7561 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  5  1  0
  4 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 11 17  1  0
M  END
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3D SDF for HMDB0304953 (O-Phenolsulfonic acid)


  Mrv1572004191602502D          

 11 11  0  0  0  0            999 V2000
    0.7145   -0.4125    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
   -0.0000    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
    0.0000    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304953

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=CC=C1S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O4S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4,7H,(H,8,9,10)

> <INCHI_KEY>
IULJSGIJJZZUMF-UHFFFAOYSA-N

> <FORMULA>
C6H6O4S

> <MOLECULAR_WEIGHT>
174.17

> <EXACT_MASS>
173.998679847

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
15.014592742819918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxybenzene-1-sulfonic acid

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
1.5005872109999998

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.661946272681092

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.587012153988118

> <JCHEM_PKA_STRONGEST_BASIC>
-6.482588222561081

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
38.6614

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxybenzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304953 (O-Phenolsulfonic acid)

HMDB0304953
     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.5764    0.9535   -1.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656    0.3315   -0.0455 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.4443    1.3624    1.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833   -1.0134    0.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515   -0.0190   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -1.2858    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -1.5084    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930   -0.5125    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253    0.7569   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    0.9954   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612    2.2582   -0.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.6105    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -2.0714    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -2.5141    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600   -0.7060    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    1.5855   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    2.9977   -0.7561 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  5  1  0
  4 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 11 17  1  0
M  END
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PDB for HMDB0304953 (O-Phenolsulfonic acid)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.206   3.850   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6    7                                                  
CONECT    6    4    5   11                                                  
CONECT    7    5                                                            
CONECT    8   11                                                            
CONECT    9   11                                                            
CONECT   10   11                                                            
CONECT   11    6    8    9   10                                             
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0304953 (O-Phenolsulfonic acid)

COMPND    HMDB0304953
HETATM    1  O1  UNL     1       2.576   0.953  -1.355  1.00  0.00           O  
HETATM    2  S1  UNL     1       2.166   0.331  -0.046  1.00  0.00           S  
HETATM    3  O2  UNL     1       2.444   1.362   1.019  1.00  0.00           O  
HETATM    4  O3  UNL     1       3.083  -1.013   0.298  1.00  0.00           O  
HETATM    5  C1  UNL     1       0.452  -0.019  -0.018  1.00  0.00           C  
HETATM    6  C2  UNL     1      -0.015  -1.286   0.262  1.00  0.00           C  
HETATM    7  C3  UNL     1      -1.376  -1.508   0.271  1.00  0.00           C  
HETATM    8  C4  UNL     1      -2.293  -0.513   0.009  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.825   0.757  -0.272  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.445   0.995  -0.284  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.061   2.258  -0.562  1.00  0.00           O  
HETATM   12  H1  UNL     1       2.637  -1.611   0.939  1.00  0.00           H  
HETATM   13  H2  UNL     1       0.706  -2.071   0.469  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.721  -2.514   0.495  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.360  -0.706   0.020  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.492   1.586  -0.487  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.599   2.998  -0.756  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   12
CONECT    5    6    6   10
CONECT    6    7   13
CONECT    7    8    8   14
CONECT    8    9   15
CONECT    9   10   10   16
CONECT   10   11
CONECT   11   17
END
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SMILES for HMDB0304953 (O-Phenolsulfonic acid)

OC1=CC=CC=C1S(O)(=O)=O
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INCHI for HMDB0304953 (O-Phenolsulfonic acid)

InChI=1S/C6H6O4S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4,7H,(H,8,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
O-Hydroxybenzenesulfonic acidChEBI
O-Phenolsulfonic acidChEBI
Phenol-2-sulfonic acidChEBI
O-HydroxybenzenesulfonateGenerator
O-HydroxybenzenesulphonateGenerator
O-Hydroxybenzenesulphonic acidGenerator
O-PhenolsulfonateGenerator
O-PhenolsulphonateGenerator
O-Phenolsulphonic acidGenerator
Phenol-2-sulfonateGenerator
Phenol-2-sulphonateGenerator
Phenol-2-sulphonic acidGenerator
2-HydroxybenzenesulfonateGenerator
2-HydroxybenzenesulphonateGenerator
2-Hydroxybenzenesulphonic acidGenerator
Chemical FormulaC6H6O4S
Average Molecular Weight174.17
Monoisotopic Molecular Weight173.998679847
IUPAC Name2-hydroxybenzene-1-sulfonic acid
Traditional Name2-hydroxybenzenesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=CC=CC=C1S(O)(=O)=O
InChI Identifier
InChI=1S/C6H6O4S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4,7H,(H,8,9,10)
InChI KeyIULJSGIJJZZUMF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct ParentBenzenesulfonic acids and derivatives
Alternative Parents
Substituents
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Benzenesulfonyl group
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organooxygen compound
  • Organosulfur compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
PropertyValueSource
logP-1ALOGPS
logP1.5ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)-2.6ChemAxon
pKa (Strongest Basic)-6.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.66 m³·mol⁻¹ChemAxon
Polarizability15.01 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
AllCCS[M+H]+137.34832859911
AllCCS[M+H-H2O]+132.96332859911
AllCCS[M+Na]+142.61432859911
AllCCS[M+NH4]+141.43532859911
AllCCS[M-H]-127.8432859911
AllCCS[M+Na-2H]-129.18532859911
AllCCS[M+HCOO]-130.71732859911
DeepCCS[M+H]+127.65430932474
DeepCCS[M-H]-123.82330932474
DeepCCS[M-2H]-161.20230932474
DeepCCS[M+Na]+136.730932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
O-Phenolsulfonic acid,1TMS,isomer #1C[Si](C)(C)OC1=CC=CC=C1S(=O)(=O)O1695.5Semi standard non polar33892256
O-Phenolsulfonic acid,1TMS,isomer #1C[Si](C)(C)OC1=CC=CC=C1S(=O)(=O)O1585.3Standard non polar33892256
O-Phenolsulfonic acid,1TMS,isomer #1C[Si](C)(C)OC1=CC=CC=C1S(=O)(=O)O2213.6Standard polar33892256
O-Phenolsulfonic acid,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1O1653.0Semi standard non polar33892256
O-Phenolsulfonic acid,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1O1562.6Standard non polar33892256
O-Phenolsulfonic acid,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1O2360.5Standard polar33892256
O-Phenolsulfonic acid,2TMS,isomer #1C[Si](C)(C)OC1=CC=CC=C1S(=O)(=O)O[Si](C)(C)C1686.6Semi standard non polar33892256
O-Phenolsulfonic acid,2TMS,isomer #1C[Si](C)(C)OC1=CC=CC=C1S(=O)(=O)O[Si](C)(C)C1735.4Standard non polar33892256
O-Phenolsulfonic acid,2TMS,isomer #1C[Si](C)(C)OC1=CC=CC=C1S(=O)(=O)O[Si](C)(C)C2033.5Standard polar33892256
O-Phenolsulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC=C1S(=O)(=O)O1954.9Semi standard non polar33892256
O-Phenolsulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC=C1S(=O)(=O)O1827.6Standard non polar33892256
O-Phenolsulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC=C1S(=O)(=O)O2354.4Standard polar33892256
O-Phenolsulfonic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1O1905.1Semi standard non polar33892256
O-Phenolsulfonic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1O1822.3Standard non polar33892256
O-Phenolsulfonic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC=C1O2442.1Standard polar33892256
O-Phenolsulfonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C2159.8Semi standard non polar33892256
O-Phenolsulfonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C2224.9Standard non polar33892256
O-Phenolsulfonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC=C1S(=O)(=O)O[Si](C)(C)C(C)(C)C2230.5Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Phenolsulfonic acid 10V, Positive-QTOFsplash10-004i-0900000000-a82b9ab7401047d3cdf72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Phenolsulfonic acid 20V, Positive-QTOFsplash10-004i-2900000000-46d6c3bae99aebb03b642016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Phenolsulfonic acid 40V, Positive-QTOFsplash10-0gb9-9200000000-468eec279d5639780b522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Phenolsulfonic acid 10V, Negative-QTOFsplash10-00di-0900000000-8cd889c068a4b49624f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Phenolsulfonic acid 20V, Negative-QTOFsplash10-00di-3900000000-33f6a6bec071ea261bef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Phenolsulfonic acid 40V, Negative-QTOFsplash10-0006-9200000000-c7e20bc083fe984dc9eb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Phenolsulfonic acid 10V, Positive-QTOFsplash10-056r-0900000000-82f2190cf4f83e4ee1d02021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Phenolsulfonic acid 20V, Positive-QTOFsplash10-056r-2900000000-c92993517326a9315bbe2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Phenolsulfonic acid 40V, Positive-QTOFsplash10-0ik9-9000000000-d3eb9bfcfaf5fc520f682021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Phenolsulfonic acid 10V, Negative-QTOFsplash10-00di-0900000000-ff32c1b87d0a3d4d9ee22021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Phenolsulfonic acid 20V, Negative-QTOFsplash10-00dl-3900000000-892594e8ebc57c7134f42021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Phenolsulfonic acid 40V, Negative-QTOFsplash10-00ed-9500000000-e26d9bc2c32a0495e98b2021-10-22Wishart 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 Compound11867
PDB IDNot Available
ChEBI ID71049
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. Roux A, Xu Y, Heilier JF, Olivier MF, Ezan E, Tabet JC, Junot C: Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a linear quadrupole ion trap-Orbitrap mass spectrometer. Anal Chem. 2012 Aug 7;84(15):6429-37. doi: 10.1021/ac300829f. Epub 2012 Jul 17. [PubMed:22770225 ]