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Showing metabocard for 3-ethylphenyl Sulfate (HMDB0062721)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 05:52:41 UTC
Update Date2023-02-21 17:31:06 UTC
HMDB IDHMDB0062721
Secondary Accession Numbers
  • HMDB62721
Metabolite Identification
Common Name3-ethylphenyl Sulfate
Description3-ethylphenyl Sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. 3-ethylphenyl Sulfate is an extremely strong acidic compound (based on its pKa). An aryl sulfate that is ethylbenzene substituted by a sulfooxy group at position 3.
Structure
Data?1677000666
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062721 (3-ethylphenyl Sulfate)


  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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   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
  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
M  END
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3D MOL for HMDB0062721 (3-ethylphenyl Sulfate)

HMDB0062721
     RDKit          3D
3-ethylphenyl Sulfate
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.0890    0.0932    1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960   -0.8463    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105   -0.1770   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331    0.2457   -1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983    0.8847   -2.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164    1.0788   -1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    0.6638   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    0.8704    0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811   -0.1935    0.3246 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.9456    0.6050    0.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -0.8126   -1.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988   -1.3740    1.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1207    0.0351    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419    0.9118    0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389    0.4499    2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856   -0.5140    1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421   -1.5886    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488   -1.3672   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2890    0.0930   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530    1.2253   -3.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407    1.5770   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586   -1.5706    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205   -0.2900    1.4373 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  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  7 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
  6 21  1  0
 12 22  1  0
 13 23  1  0
M  END
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3D SDF for HMDB0062721 (3-ethylphenyl Sulfate)


  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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   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
  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062721

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
DMIBREBMNWKSQY-UHFFFAOYSA-N

> <FORMULA>
C8H10O4S

> <MOLECULAR_WEIGHT>
202.22

> <EXACT_MASS>
202.029979976

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.03661261259695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-ethylphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
2.152357202333333

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.908632993571163

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
47.67290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-ethylphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062721 (3-ethylphenyl Sulfate)

HMDB0062721
     RDKit          3D
3-ethylphenyl Sulfate
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.0890    0.0932    1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960   -0.8463    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105   -0.1770   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331    0.2457   -1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983    0.8847   -2.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164    1.0788   -1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    0.6638   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    0.8704    0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811   -0.1935    0.3246 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.9456    0.6050    0.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -0.8126   -1.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988   -1.3740    1.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1207    0.0351    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419    0.9118    0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389    0.4499    2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856   -0.5140    1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421   -1.5886    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488   -1.3672   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2890    0.0930   -1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530    1.2253   -3.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407    1.5770   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586   -1.5706    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205   -0.2900    1.4373 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  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  7 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
  6 21  1  0
 12 22  1  0
 13 23  1  0
M  END
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PDB for HMDB0062721 (3-ethylphenyl 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  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  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       5.335   0.000   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.105  -1.334   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.565   1.334   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -0.770   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                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    5   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    3                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0062721 (3-ethylphenyl Sulfate)

COMPND    HMDB0062721
HETATM    1  C1  UNL     1      -3.089   0.093   1.305  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.196  -0.846   0.532  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.110  -0.177  -0.183  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.333   0.246  -1.479  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.298   0.885  -2.163  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.916   1.079  -1.535  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.162   0.664  -0.238  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.388   0.870   0.369  1.00  0.00           O  
HETATM    9  S1  UNL     1       3.681  -0.193   0.325  1.00  0.00           S  
HETATM   10  O2  UNL     1       4.946   0.605   0.614  1.00  0.00           O  
HETATM   11  O3  UNL     1       3.894  -0.813  -1.033  1.00  0.00           O  
HETATM   12  O4  UNL     1       3.599  -1.374   1.528  1.00  0.00           O  
HETATM   13  C8  UNL     1       0.121   0.035   0.414  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.442   0.912   0.669  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.639   0.450   2.245  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.986  -0.514   1.614  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.742  -1.589   1.225  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.849  -1.367  -0.210  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.289   0.093  -1.973  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.453   1.225  -3.184  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.741   1.577  -2.052  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.659  -1.571   1.773  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.320  -0.290   1.437  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   21
CONECT    7    8   13   13
CONECT    8    9
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   22
CONECT   13   23
END
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SMILES for HMDB0062721 (3-ethylphenyl Sulfate)

CCC1=CC(OS(O)(=O)=O)=CC=C1
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INCHI for HMDB0062721 (3-ethylphenyl Sulfate)

InChI=1S/C8H10O4S/c1-2-7-4-3-5-8(6-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Ethylphenol sulfateChEBI
3-Ethylphenol sulfuric acidGenerator
3-Ethylphenol sulphateGenerator
3-Ethylphenol sulphuric acidGenerator
3-Ethylphenyl sulfuric acidGenerator
3-Ethylphenyl sulphateGenerator
3-Ethylphenyl sulphuric acidGenerator
Chemical FormulaC8H10O4S
Average Molecular Weight202.22
Monoisotopic Molecular Weight202.029979976
IUPAC Name(3-ethylphenyl)oxidanesulfonic acid
Traditional Name(3-ethylphenyl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
CCC1=CC(OS(O)(=O)=O)=CC=C1
InChI Identifier
InChI=1S/C8H10O4S/c1-2-7-4-3-5-8(6-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)
InChI KeyDMIBREBMNWKSQY-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
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.84 g/lALOGPS
LogP0.09ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.09ALOGPS
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
Polarizability19.04 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]+144.57731661259
DarkChem[M-H]-141.58331661259
DeepCCS[M+H]+144.25730932474
DeepCCS[M-H]-141.86130932474
DeepCCS[M-2H]-176.73830932474
DeepCCS[M+Na]+151.82430932474
AllCCS[M+H]+143.532859911
AllCCS[M+H-H2O]+139.332859911
AllCCS[M+NH4]+147.432859911
AllCCS[M+Na]+148.532859911
AllCCS[M-H]-138.832859911
AllCCS[M+Na-2H]-139.732859911
AllCCS[M+HCOO]-140.732859911

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, 2022.5.63 minutes32390414
Predicted by Siyang on May 30, 202213.6121 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.89 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1734.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid444.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid155.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid283.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid173.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid506.7 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 Acid593.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)113.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1104.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid422.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1323.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid313.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid364.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate413.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA315.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water60.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-ethylphenyl SulfateCCC1=CC(OS(O)(=O)=O)=CC=C12579.4Standard polar33892256
3-ethylphenyl SulfateCCC1=CC(OS(O)(=O)=O)=CC=C11565.2Standard non polar33892256
3-ethylphenyl SulfateCCC1=CC(OS(O)(=O)=O)=CC=C11650.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-ethylphenyl Sulfate,1TMS,isomer #1CCC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C11660.0Semi standard non polar33892256
3-ethylphenyl Sulfate,1TMS,isomer #1CCC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C11700.3Standard non polar33892256
3-ethylphenyl Sulfate,1TMS,isomer #1CCC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C12353.5Standard polar33892256
3-ethylphenyl Sulfate,1TBDMS,isomer #1CCC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C11901.2Semi standard non polar33892256
3-ethylphenyl Sulfate,1TBDMS,isomer #1CCC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C11953.6Standard non polar33892256
3-ethylphenyl Sulfate,1TBDMS,isomer #1CCC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12429.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-ethylphenyl Sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00du-3910000000-3ff8a58d3272a0be8a512017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-ethylphenyl Sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-ethylphenyl 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 - 3-ethylphenyl Sulfate 10V, Positive-QTOFsplash10-0udi-0390000000-3b2133916d86eecc6da62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 20V, Positive-QTOFsplash10-05g0-1910000000-36367f3b89f663a068fd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 40V, Positive-QTOFsplash10-0udi-9100000000-6cd05dcec32c94448bdf2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 10V, Negative-QTOFsplash10-0udi-0190000000-e38e9886bb6e062c75b52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 20V, Negative-QTOFsplash10-00di-0920000000-2d0c79f27b9fe61e7bc52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 40V, Negative-QTOFsplash10-00dl-9800000000-cc04abfa9a029ece61002017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 10V, Positive-QTOFsplash10-0udi-0390000000-ac7a5ea8c599d4b2eff22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 20V, Positive-QTOFsplash10-0kmi-2920000000-af0b52565af2e3d75d132021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 40V, Positive-QTOFsplash10-0ufr-9800000000-5b244d221171178bea8f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 10V, Negative-QTOFsplash10-0udi-0090000000-d879eeddb3dd2e6e7b2e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 20V, Negative-QTOFsplash10-0002-9020000000-5c1e7e714796fc05e2c42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 40V, Negative-QTOFsplash10-0002-9000000000-d6f8bfdb13e84a4061582021-09-22Wishart 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 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 IDFDB034851
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86290012
PDB IDNot Available
ChEBI ID82935
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. Suhre K, Shin SY, Petersen AK, Mohney RP, Meredith D, Wagele B, Altmaier E, Deloukas P, Erdmann J, Grundberg E, Hammond CJ, de Angelis MH, Kastenmuller G, Kottgen A, Kronenberg F, Mangino M, Meisinger C, Meitinger T, Mewes HW, Milburn MV, Prehn C, Raffler J, Ried JS, Romisch-Margl W, Samani NJ, Small KS, Wichmann HE, Zhai G, Illig T, Spector TD, Adamski J, Soranzo N, Gieger C: Human metabolic individuality in biomedical and pharmaceutical research. Nature. 2011 Aug 31;477(7362):54-60. doi: 10.1038/nature10354. [PubMed:21886157 ]