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Showing metabocard for 4-Ethylphenylsulfate (HMDB0062551)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-03-23 03:54:56 UTC
Update Date2023-02-21 17:30:59 UTC
HMDB IDHMDB0062551
Secondary Accession Numbers
  • HMDB62551
Metabolite Identification
Common Name4-Ethylphenylsulfate
Description4-Ethylphenylsulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. 4-Ethylphenylsulfate is an extremely strong acidic compound (based on its pKa). An aryl sulfate that is 4-ethylphenol in which the hydroxy group has been replaced by a sulfooxy group.
Structure
Data?1677000659
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062551 (4-Ethylphenylsulfate)


  Mrv1652303102017002D          

 13 13  0  0  0  0            999 V2000
    0.0000    2.4750    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
    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
    0.0000    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   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
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3D MOL for HMDB0062551 (4-Ethylphenylsulfate)

HMDB0062551
     RDKit          3D
4-Ethylphenylsulfate
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.6996    0.2045   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -0.2950    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672   -0.1600    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   -1.1948   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -1.0612   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414    0.0604   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851    0.2006   -0.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403   -0.2627    0.1844 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.4525   -0.7093    1.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -1.4132   -0.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0569    0.9735    0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    1.0853    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748    0.9817    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408    0.1668   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770   -0.3871   -1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140    1.2721   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377   -1.3602    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0551    0.2862    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781   -2.0843   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -1.8595   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    1.7451   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    1.9891    0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107    1.8219    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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
  1 16  1  0
  2 17  1  0
  2 18  1  0
  4 19  1  0
  5 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
M  END
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3D SDF for HMDB0062551 (4-Ethylphenylsulfate)


  Mrv1652303102017002D          

 13 13  0  0  0  0            999 V2000
    0.0000    2.4750    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
    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
    0.0000    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   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062551

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O4S/c1-2-7-3-5-8(6-4-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)

> <INCHI_KEY>
DWZGLEPNCRFCEP-UHFFFAOYSA-N

> <FORMULA>
C8H10O4S

> <MOLECULAR_WEIGHT>
202.22

> <EXACT_MASS>
202.029979976

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.18618430484256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-ethylphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
2.152357202333333

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9143864868264329

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
47.672900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-ethylphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062551 (4-Ethylphenylsulfate)

HMDB0062551
     RDKit          3D
4-Ethylphenylsulfate
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.6996    0.2045   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -0.2950    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672   -0.1600    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   -1.1948   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -1.0612   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414    0.0604   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851    0.2006   -0.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403   -0.2627    0.1844 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.4525   -0.7093    1.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -1.4132   -0.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0569    0.9735    0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    1.0853    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748    0.9817    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408    0.1668   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770   -0.3871   -1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140    1.2721   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377   -1.3602    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0551    0.2862    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781   -2.0843   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -1.8595   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    1.7451   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    1.9891    0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107    1.8219    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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
  1 16  1  0
  2 17  1  0
  2 18  1  0
  4 19  1  0
  5 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
M  END
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PDB for HMDB0062551 (4-Ethylphenylsulfate)

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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       2.667  -3.080   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.897  -4.414   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.437  -1.746   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0062551 (4-Ethylphenylsulfate)

COMPND    HMDB0062551
HETATM    1  C1  UNL     1      -3.700   0.205  -0.678  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.787  -0.295   0.408  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.367  -0.160   0.087  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.723  -1.195  -0.557  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.635  -1.061  -0.862  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.341   0.060  -0.541  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.685   0.201  -0.839  1.00  0.00           O  
HETATM    8  S1  UNL     1       3.940  -0.263   0.184  1.00  0.00           S  
HETATM    9  O2  UNL     1       3.452  -0.709   1.532  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.678  -1.413  -0.451  1.00  0.00           O  
HETATM   11  O4  UNL     1       5.057   0.973   0.411  1.00  0.00           O  
HETATM   12  C7  UNL     1       0.683   1.085   0.103  1.00  0.00           C  
HETATM   13  C8  UNL     1      -0.675   0.982   0.421  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.741   0.167  -0.278  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.677  -0.387  -1.592  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.514   1.272  -0.928  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.038  -1.360   0.582  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.055   0.286   1.337  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.278  -2.084  -0.813  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.157  -1.860  -1.366  1.00  0.00           H  
HETATM   21  H8  UNL     1       4.826   1.745  -0.179  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.210   1.989   0.373  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.111   1.822   0.921  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4    4   13
CONECT    4    5   19
CONECT    5    6    6   20
CONECT    6    7   12
CONECT    7    8
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   11   21
CONECT   12   13   13   22
CONECT   13   23
END
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SMILES for HMDB0062551 (4-Ethylphenylsulfate)

CCC1=CC=C(OS(O)(=O)=O)C=C1
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INCHI for HMDB0062551 (4-Ethylphenylsulfate)

InChI=1S/C8H10O4S/c1-2-7-3-5-8(6-4-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Ethylphenylsulfuric acidGenerator
4-EthylphenylsulphateGenerator
4-Ethylphenylsulphuric acidGenerator
Chemical FormulaC8H10O4S
Average Molecular Weight202.22
Monoisotopic Molecular Weight202.029979976
IUPAC Name(4-ethylphenyl)oxidanesulfonic acid
Traditional Name(4-ethylphenyl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
CCC1=CC=C(OS(O)(=O)=O)C=C1
InChI Identifier
InChI=1S/C8H10O4S/c1-2-7-3-5-8(6-4-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)
InChI KeyDWZGLEPNCRFCEP-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
  • 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 Solubility0.76 g/lALOGPS
LogP0.15ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.15ALOGPS
logP2.15ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.67 m³·mol⁻¹ChemAxon
Polarizability19.19 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]+145.29231661259
DarkChem[M-H]-142.15831661259
DeepCCS[M+H]+143.0830932474
DeepCCS[M-H]-140.70730932474
DeepCCS[M-2H]-175.9130932474
DeepCCS[M+Na]+151.0330932474
AllCCS[M+H]+143.832859911
AllCCS[M+H-H2O]+139.632859911
AllCCS[M+NH4]+147.732859911
AllCCS[M+Na]+148.832859911
AllCCS[M-H]-139.932859911
AllCCS[M+Na-2H]-140.732859911
AllCCS[M+HCOO]-141.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.73 minutes32390414
Predicted by Siyang on May 30, 202213.4005 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.86 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1712.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid436.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid152.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid278.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid177.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid493.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid589.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)117.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1087.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid424.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1307.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid308.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid362.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate412.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA287.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water66.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-EthylphenylsulfateCCC1=CC=C(OS(O)(=O)=O)C=C12588.4Standard polar33892256
4-EthylphenylsulfateCCC1=CC=C(OS(O)(=O)=O)C=C11573.7Standard non polar33892256
4-EthylphenylsulfateCCC1=CC=C(OS(O)(=O)=O)C=C11679.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Ethylphenylsulfate,1TMS,isomer #1CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C11687.0Semi standard non polar33892256
4-Ethylphenylsulfate,1TMS,isomer #1CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C11708.0Standard non polar33892256
4-Ethylphenylsulfate,1TMS,isomer #1CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12357.3Standard polar33892256
4-Ethylphenylsulfate,1TBDMS,isomer #1CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C11928.6Semi standard non polar33892256
4-Ethylphenylsulfate,1TBDMS,isomer #1CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C11964.8Standard non polar33892256
4-Ethylphenylsulfate,1TBDMS,isomer #1CCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12441.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethylphenylsulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-3910000000-17a68aa1c79e7bf286422017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethylphenylsulfate 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-Ethylphenylsulfate 10V, Positive-QTOFsplash10-0udi-0390000000-3b2133916d86eecc6da62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethylphenylsulfate 20V, Positive-QTOFsplash10-05g0-0910000000-9e4e4bdebf595bb3b50e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethylphenylsulfate 40V, Positive-QTOFsplash10-002f-9200000000-db082b365cfa35d037bc2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethylphenylsulfate 10V, Negative-QTOFsplash10-0udi-0190000000-e38e9886bb6e062c75b52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethylphenylsulfate 20V, Negative-QTOFsplash10-00di-0920000000-535cd814441417f223a02017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethylphenylsulfate 40V, Negative-QTOFsplash10-00di-6900000000-5fb6287acd8a21659e8e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethylphenylsulfate 10V, Positive-QTOFsplash10-0udi-0090000000-5fd09832d5b153825dc12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethylphenylsulfate 20V, Positive-QTOFsplash10-0fki-1940000000-2e296554f52f5146fe422021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethylphenylsulfate 40V, Positive-QTOFsplash10-0ufr-8900000000-e9aa95dde9c4184fbc8b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethylphenylsulfate 10V, Negative-QTOFsplash10-0udi-0090000000-d879eeddb3dd2e6e7b2e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethylphenylsulfate 20V, Negative-QTOFsplash10-0udj-8090000000-bb3abf9f48179d3c15292021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethylphenylsulfate 40V, Negative-QTOFsplash10-000t-9000000000-f7f78d84f25b5b0522182021-09-22Wishart 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
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB034845
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20822574
PDB IDNot Available
ChEBI ID82932
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. Kikuchi K, Itoh Y, Tateoka R, Ezawa A, Murakami K, Niwa T: Metabolomic search for uremic toxins as indicators of the effect of an oral sorbent AST-120 by liquid chromatography/tandem mass spectrometry. J Chromatogr B Analyt Technol Biomed Life Sci. 2010 Nov 1;878(29):2997-3002. doi: 10.1016/j.jchromb.2010.09.006. Epub 2010 Sep 15. [PubMed:20870466 ]
  2. Itoh Y, Ezawa A, Kikuchi K, Tsuruta Y, Niwa T: Protein-bound uremic toxins in hemodialysis patients measured by liquid chromatography/tandem mass spectrometry and their effects on endothelial ROS production. Anal Bioanal Chem. 2012 Jun;403(7):1841-50. doi: 10.1007/s00216-012-5929-3. Epub 2012 Mar 25. [PubMed:22447217 ]
  3. Itoh Y, Ezawa A, Kikuchi K, Tsuruta Y, Niwa T: Correlation between Serum Levels of Protein-Bound Uremic Toxins in Hemodialysis Patients Measured by LC/MS/MS. Mass Spectrom (Tokyo). 2013;2(Spec Iss):S0017. doi: 10.5702/massspectrometry.S0017. Epub 2013 Apr 15. [PubMed:24349936 ]