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Showing metabocard for 3- Acetylphenol sulfate (HMDB0304930)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-29 23:09:07 UTC
Update Date2022-09-22 18:34:38 UTC
HMDB IDHMDB0304930
Secondary Accession NumbersNone
Metabolite Identification
Common Name3- Acetylphenol sulfate
Description3- Acetylphenol sulfate belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review a small amount of articles have been published on 3- Acetylphenol sulfate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304930 (3- Acetylphenol sulfate)


  Mrv1652310091702592D          

 14 14  0  0  0  0            999 V2000
    1.4289    2.4750    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
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3D MOL for HMDB0304930 (3- Acetylphenol sulfate)

HMDB0304930
     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.7385    1.8504    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261    0.3976    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956   -0.2647    0.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641   -0.2220   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -1.5671   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594   -2.2179   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -1.4838   -0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145   -0.1357   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167    0.5192   -0.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250    0.7095    0.4966 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.1496    1.9638    1.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    0.7370   -0.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961   -0.5891    1.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    0.4617   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214    2.0406    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651    2.4312   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113    2.2135    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288   -2.1625   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -3.2743   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006   -2.0201   -1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -0.9006    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    1.5134   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  8 14  2  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
 13 21  1  0
 14 22  1  0
M  END
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3D SDF for HMDB0304930 (3- Acetylphenol sulfate)


  Mrv1652310091702592D          

 14 14  0  0  0  0            999 V2000
    1.4289    2.4750    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304930

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O5S/c1-6(9)7-3-2-4-8(5-7)13-14(10,11)12/h2-5H,1H3,(H,10,11,12)

> <INCHI_KEY>
CGFRVKXGZRODPA-UHFFFAOYSA-N

> <FORMULA>
C8H8O5S

> <MOLECULAR_WEIGHT>
216.21

> <EXACT_MASS>
216.009244532

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.140237448005102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-acetylphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
0.7520146666666666

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.903953849327703

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.32122392647849

> <JCHEM_PKA_STRONGEST_BASIC>
-7.409904738106098

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
48.43350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-acetylphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0304930 (3- Acetylphenol sulfate)

HMDB0304930
     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.7385    1.8504    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261    0.3976    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956   -0.2647    0.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641   -0.2220   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -1.5671   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594   -2.2179   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -1.4838   -0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145   -0.1357   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167    0.5192   -0.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250    0.7095    0.4966 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.1496    1.9638    1.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    0.7370   -0.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961   -0.5891    1.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    0.4617   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214    2.0406    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651    2.4312   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113    2.2135    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288   -2.1625   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -3.2743   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006   -2.0201   -1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -0.9006    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    1.5134   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  8 14  2  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
 13 21  1  0
 14 22  1  0
M  END
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PDB for HMDB0304930 (3- Acetylphenol sulfate)

HEADER    PROTEIN                                 09-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-OCT-17         0                                  
HETATM    1  C   UNK     0       2.667   4.620   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   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   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0      -1.334  -2.310   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2    8                                                       
CONECT    5    7    8                                                       
CONECT    6    1    7    9                                                  
CONECT    7    3    5    6                                                  
CONECT    8    4    5   13                                                  
CONECT    9    6                                                            
CONECT   10   14                                                            
CONECT   11   14                                                            
CONECT   12   14                                                            
CONECT   13    8   14                                                       
CONECT   14   10   11   12   13                                             
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0304930 (3- Acetylphenol sulfate)

COMPND    HMDB0304930
HETATM    1  C1  UNL     1      -2.739   1.850   0.464  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.626   0.398   0.134  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.696  -0.265   0.196  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.364  -0.222  -0.235  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.343  -1.567  -0.525  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.159  -2.218  -0.886  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.995  -1.484  -0.948  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.014  -0.136  -0.665  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.217   0.519  -0.753  1.00  0.00           O  
HETATM   10  S1  UNL     1       3.325   0.709   0.497  1.00  0.00           S  
HETATM   11  O3  UNL     1       3.150   1.964   1.270  1.00  0.00           O  
HETATM   12  O4  UNL     1       4.703   0.737  -0.113  1.00  0.00           O  
HETATM   13  O5  UNL     1       3.296  -0.589   1.566  1.00  0.00           O  
HETATM   14  C8  UNL     1      -0.174   0.462  -0.314  1.00  0.00           C  
HETATM   15  H1  UNL     1      -2.621   2.041   1.543  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.965   2.431  -0.116  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.711   2.213   0.071  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.229  -2.163  -0.484  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.185  -3.274  -1.106  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.901  -2.020  -1.232  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.358  -0.901   1.732  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.145   1.513  -0.096  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5    5   14
CONECT    5    6   18
CONECT    6    7    7   19
CONECT    7    8   20
CONECT    8    9   14   14
CONECT    9   10
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   21
CONECT   14   22
END
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SMILES for HMDB0304930 (3- Acetylphenol sulfate)

CC(=O)C1=CC(OS(O)(=O)=O)=CC=C1
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INCHI for HMDB0304930 (3- Acetylphenol sulfate)

InChI=1S/C8H8O5S/c1-6(9)7-3-2-4-8(5-7)13-14(10,11)12/h2-5H,1H3,(H,10,11,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3- Acetylphenol sulfuric acidGenerator
3- Acetylphenol sulphateGenerator
3- Acetylphenol sulphuric acidGenerator
(3-Acetylphenyl)oxidanesulfonateHMDB
(3-Acetylphenyl)oxidanesulphonateHMDB
(3-Acetylphenyl)oxidanesulphonic acidHMDB
Chemical FormulaC8H8O5S
Average Molecular Weight216.21
Monoisotopic Molecular Weight216.009244532
IUPAC Name(3-acetylphenyl)oxidanesulfonic acid
Traditional Name(3-acetylphenyl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
CC(=O)C1=CC(OS(O)(=O)=O)=CC=C1
InChI Identifier
InChI=1S/C8H8O5S/c1-6(9)7-3-2-4-8(5-7)13-14(10,11)12/h2-5H,1H3,(H,10,11,12)
InChI KeyCGFRVKXGZRODPA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Phenylsulfate
  • Arylsulfate
  • Acetophenone
  • Phenoxy compound
  • Benzoyl
  • Aryl alkyl ketone
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Organic sulfuric acid or derivatives
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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-0.71ALOGPS
logP0.75ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.67 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.43 m³·mol⁻¹ChemAxon
Polarizability19.14 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
AllCCS[M+H]+145.66332859911
AllCCS[M+H-H2O]+141.58232859911
AllCCS[M+Na]+150.55432859911
AllCCS[M+NH4]+149.4632859911
AllCCS[M-H]-139.80632859911
AllCCS[M+Na-2H]-140.42932859911
AllCCS[M+HCOO]-141.19532859911
DeepCCS[M+H]+146.51430932474
DeepCCS[M-H]-144.11830932474
DeepCCS[M-2H]-177.70930932474
DeepCCS[M+Na]+152.42830932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202211.2243 minutes33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1443.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid364.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid116.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid211.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid83.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid335.2 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 Acid451.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)122.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid863.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid335.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1128.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid252.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid289.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate424.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA251.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water145.2 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3- Acetylphenol sulfate,1TMS,isomer #1CC(=O)C1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C11864.8Semi standard non polar33892256
3- Acetylphenol sulfate,1TMS,isomer #1CC(=O)C1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C11881.5Standard non polar33892256
3- Acetylphenol sulfate,1TMS,isomer #1CC(=O)C1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C12677.0Standard polar33892256
3- Acetylphenol sulfate,1TBDMS,isomer #1CC(=O)C1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12126.0Semi standard non polar33892256
3- Acetylphenol sulfate,1TBDMS,isomer #1CC(=O)C1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12136.4Standard non polar33892256
3- Acetylphenol sulfate,1TBDMS,isomer #1CC(=O)C1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12729.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (3-acetylphenyl)oxidanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fe0-3920000000-93c24ab98353c987fa122018-04-09Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3- Acetylphenol sulfate 10V, Positive-QTOFsplash10-014i-0490000000-131b759a27c9ccbaeb752018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3- Acetylphenol sulfate 20V, Positive-QTOFsplash10-014s-0910000000-66d397650aa31b7fda542018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3- Acetylphenol sulfate 40V, Positive-QTOFsplash10-0i09-9500000000-74e501b33515d7bb26b52018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3- Acetylphenol sulfate 10V, Negative-QTOFsplash10-014i-0190000000-e6530ace7ddc8d9b59a12018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3- Acetylphenol sulfate 20V, Negative-QTOFsplash10-000i-1930000000-d78e3ed12fa3e60c5bcb2018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3- Acetylphenol sulfate 40V, Negative-QTOFsplash10-000f-8900000000-5b83ebe3dca31f410ba52018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3- Acetylphenol sulfate 10V, Positive-QTOFsplash10-014r-3970000000-5cec88022173a75583572021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3- Acetylphenol sulfate 20V, Positive-QTOFsplash10-00ks-0910000000-8c72a16b4c944a7b5af52021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3- Acetylphenol sulfate 40V, Positive-QTOFsplash10-0fr6-8900000000-fec8ca7c76144832f15c2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3- Acetylphenol sulfate 10V, Negative-QTOFsplash10-014i-0090000000-d0397bdb94bd6382c2172021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3- Acetylphenol sulfate 20V, Negative-QTOFsplash10-01b9-0690000000-838d4fce37b2f45acf422021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3- Acetylphenol sulfate 40V, Negative-QTOFsplash10-0006-9300000000-75ac34f96ac1d45abba92021-10-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID16230535
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23185081
PDB IDNot Available
ChEBI IDNot Available
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. Correia MSP, Jain A, Alotaibi W, Young Tie Yang P, Rodriguez-Mateos A, Globisch D: Comparative dietary sulfated metabolome analysis reveals unknown metabolic interactions of the gut microbiome and the human host. Free Radic Biol Med. 2020 Nov 20;160:745-754. doi: 10.1016/j.freeradbiomed.2020.09.006. Epub 2020 Sep 11. [PubMed:32927015 ]