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Showing metabocard for 4-Vinylphenol sulfate (HMDB0062775)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-03-23 06:16:16 UTC
Update Date2023-02-21 17:31:09 UTC
HMDB IDHMDB0062775
Secondary Accession Numbers
  • HMDB62775
Metabolite Identification
Common Name4-Vinylphenol sulfate
Description4-Vinylphenol sulfate, also known as 4-vinylphenol sulphuric acid, is a member of the class of compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. 4-Vinylphenol sulfate is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). 4-Vinylphenol sulfate can be found in blood and urine.
Structure
Data?1677000669
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062775 (4-Vinylphenol sulfate)


  Mrv1652303102017002D          

 13 13  0  0  0  0            999 V2000
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062775 (4-Vinylphenol sulfate)

HMDB0062775
     RDKit          3D
4-Vinylphenol sulfate
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.9443    1.0105    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    0.3362    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096    0.0793    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052    0.5122   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128    0.2241   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504   -0.5024   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638   -0.7919   -0.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281    0.2830   -0.2724 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.6836    0.3781    1.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593    1.6702   -0.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754   -0.2575   -0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362   -0.9267    0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408   -0.6538    1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736    1.4076   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9599    1.1858    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678   -0.0474    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197    1.0825   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    0.5954   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539   -0.1784   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -1.5048    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -1.0093    2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  6 12  1  0
 12 13  2  0
 13  3  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  4 17  1  0
  5 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
M  END
Download

3D SDF for HMDB0062775 (4-Vinylphenol sulfate)


  Mrv1652303102017002D          

 13 13  0  0  0  0            999 V2000
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062775

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)OC1=CC=C(C=C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4S/c1-2-7-3-5-8(6-4-7)12-13(9,10)11/h2-6H,1H2,(H,9,10,11)

> <INCHI_KEY>
IETVQHUKTKKBFF-UHFFFAOYSA-N

> <FORMULA>
C8H8O4S

> <MOLECULAR_WEIGHT>
200.21

> <EXACT_MASS>
200.014329912

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
18.381592565058064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-ethenylphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
1.9310692159999998

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.038690199129655

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
47.71700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-ethenylphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062775 (4-Vinylphenol sulfate)

HMDB0062775
     RDKit          3D
4-Vinylphenol sulfate
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.9443    1.0105    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    0.3362    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096    0.0793    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052    0.5122   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128    0.2241   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504   -0.5024   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638   -0.7919   -0.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281    0.2830   -0.2724 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.6836    0.3781    1.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593    1.6702   -0.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754   -0.2575   -0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362   -0.9267    0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408   -0.6538    1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736    1.4076   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9599    1.1858    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678   -0.0474    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197    1.0825   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    0.5954   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539   -0.1784   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -1.5048    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -1.0093    2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  6 12  1  0
 12 13  2  0
 13  3  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  4 17  1  0
  5 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
M  END
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PDB for HMDB0062775 (4-Vinylphenol sulfate)

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  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0       0.000   4.620   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -0.770   3.286   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.770   5.954   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12    6                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0062775 (4-Vinylphenol sulfate)

COMPND    HMDB0062775
HETATM    1  C1  UNL     1      -3.944   1.010   0.205  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.064   0.336   0.892  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.710   0.079   0.432  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.205   0.512  -0.768  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.113   0.224  -1.142  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.950  -0.502  -0.322  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.264  -0.792  -0.690  1.00  0.00           O  
HETATM    8  S1  UNL     1       3.528   0.283  -0.272  1.00  0.00           S  
HETATM    9  O2  UNL     1       3.684   0.378   1.229  1.00  0.00           O  
HETATM   10  O3  UNL     1       3.259   1.670  -0.776  1.00  0.00           O  
HETATM   11  O4  UNL     1       4.975  -0.257  -0.898  1.00  0.00           O  
HETATM   12  C7  UNL     1       0.436  -0.927   0.869  1.00  0.00           C  
HETATM   13  C8  UNL     1      -0.841  -0.654   1.243  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.674   1.408  -0.760  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.960   1.186   0.584  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.368  -0.047   1.854  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.820   1.082  -1.443  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.447   0.595  -2.102  1.00  0.00           H  
HETATM   19  H6  UNL     1       5.054  -0.178  -1.869  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.094  -1.505   1.528  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.219  -1.009   2.204  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4    4   13
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   12
CONECT    7    8
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   11   19
CONECT   12   13   13   20
CONECT   13   21
END
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SMILES for HMDB0062775 (4-Vinylphenol sulfate)

OS(=O)(=O)OC1=CC=C(C=C)C=C1
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INCHI for HMDB0062775 (4-Vinylphenol sulfate)

InChI=1S/C8H8O4S/c1-2-7-3-5-8(6-4-7)12-13(9,10)11/h2-6H,1H2,(H,9,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Vinylphenol sulfuric acidGenerator
4-Vinylphenol sulphateGenerator
4-Vinylphenol sulphuric acidGenerator
Chemical FormulaC8H8O4S
Average Molecular Weight200.21
Monoisotopic Molecular Weight200.014329912
IUPAC Name(4-ethenylphenyl)oxidanesulfonic acid
Traditional Name(4-ethenylphenyl)oxidanesulfonic acid
CAS Registry Number131351-90-1
SMILES
OS(=O)(=O)OC1=CC=C(C=C)C=C1
InChI Identifier
InChI=1S/C8H8O4S/c1-2-7-3-5-8(6-4-7)12-13(9,10)11/h2-6H,1H2,(H,9,10,11)
InChI KeyIETVQHUKTKKBFF-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
  • Styrene
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility0.87 g/lALOGPS
LogP-0.37ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.37ALOGPS
logP1.93ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.72 m³·mol⁻¹ChemAxon
Polarizability18.38 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]+143.89631661259
DarkChem[M-H]-141.91731661259
DeepCCS[M+H]+138.65130932474
DeepCCS[M-H]-136.25630932474
DeepCCS[M-2H]-170.9430932474
DeepCCS[M+Na]+145.48630932474
AllCCS[M+H]+142.632859911
AllCCS[M+H-H2O]+138.332859911
AllCCS[M+NH4]+146.532859911
AllCCS[M+Na]+147.732859911
AllCCS[M-H]-136.832859911
AllCCS[M+Na-2H]-137.632859911
AllCCS[M+HCOO]-138.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Vinylphenol sulfateOS(=O)(=O)OC1=CC=C(C=C)C=C12779.2Standard polar33892256
4-Vinylphenol sulfateOS(=O)(=O)OC1=CC=C(C=C)C=C11563.3Standard non polar33892256
4-Vinylphenol sulfateOS(=O)(=O)OC1=CC=C(C=C)C=C11727.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Vinylphenol sulfate,1TMS,isomer #1C=CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C11739.7Semi standard non polar33892256
4-Vinylphenol sulfate,1TMS,isomer #1C=CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C11720.2Standard non polar33892256
4-Vinylphenol sulfate,1TMS,isomer #1C=CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12394.2Standard polar33892256
4-Vinylphenol sulfate,1TBDMS,isomer #1C=CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C11989.5Semi standard non polar33892256
4-Vinylphenol sulfate,1TBDMS,isomer #1C=CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C11948.9Standard non polar33892256
4-Vinylphenol sulfate,1TBDMS,isomer #1C=CC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12488.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Vinylphenol sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-01b9-5910000000-b7d94b4bf9b7160da2752017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Vinylphenol 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 - 4-Vinylphenol sulfate 10V, Positive-QTOFsplash10-0udi-0390000000-e3214a754452b68a4db22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylphenol sulfate 20V, Positive-QTOFsplash10-0ul0-0910000000-1babafd65b899fa097382017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylphenol sulfate 40V, Positive-QTOFsplash10-0f76-9300000000-1eba3690894367e45d4e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylphenol sulfate 10V, Negative-QTOFsplash10-0002-0900000000-7cf16048a26f0fbf98ec2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylphenol sulfate 20V, Negative-QTOFsplash10-014i-0900000000-d99af63ab1f2609c48492017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylphenol sulfate 40V, Negative-QTOFsplash10-014i-6900000000-fe6f3bf7b1ed8ddb89c42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylphenol sulfate 10V, Positive-QTOFsplash10-0udi-0090000000-f95c54f5ef6ceacc62d92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylphenol sulfate 20V, Positive-QTOFsplash10-0udi-0910000000-4bc79eb95d0e63601d2d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylphenol sulfate 40V, Positive-QTOFsplash10-0ufr-9800000000-1ffdf2680a9adf8369fc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylphenol sulfate 10V, Negative-QTOFsplash10-0002-0900000000-687669b6fe2fce4f936a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylphenol sulfate 20V, Negative-QTOFsplash10-0002-4900000000-a55e239232ff10f49cc22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylphenol sulfate 40V, Negative-QTOFsplash10-0002-9200000000-b24e7ed67fbba83f107f2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal adenoma 		details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB034852
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6426766
PDB IDNot Available
ChEBI ID82931
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. Manini P, Andreoli R, Poli D, De Palma G, Mutti A, Niessen WM: Liquid chromatography/electrospray tandem mass spectrometry characterization of styrene metabolism in man and in rat. Rapid Commun Mass Spectrom. 2002;16(24):2239-48. [PubMed:12478566 ]
  2. Petersen AK, Zeilinger S, Kastenmuller G, Romisch-Margl W, Brugger M, Peters A, Meisinger C, Strauch K, Hengstenberg C, Pagel P, Huber F, Mohney RP, Grallert H, Illig T, Adamski J, Waldenberger M, Gieger C, Suhre K: Epigenetics meets metabolomics: an epigenome-wide association study with blood serum metabolic traits. Hum Mol Genet. 2014 Jan 15;23(2):534-45. doi: 10.1093/hmg/ddt430. Epub 2013 Sep 6. [PubMed:24014485 ]