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Showing metabocard for 2-Acetylphenyl sulfate (HMDB0341061)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2022-08-24 16:03:08 UTC
Update Date2022-08-24 16:03:08 UTC
HMDB IDHMDB0341061
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Acetylphenyl sulfate
DescriptionBased on a literature review very few articles have been published on 2-Acetylphenyl sulfate.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341061 (2-Acetylphenyl sulfate)


  Mrv1652308242218392D          

 14 14  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    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
    0.0000    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   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
    0.4125    3.1895    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  1 14  1  0  0  0  0
M  CHG  1  14  -1
M  END
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3D MOL for HMDB0341061 (2-Acetylphenyl sulfate)

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3D SDF for HMDB0341061 (2-Acetylphenyl sulfate)

  Mrv1652308242218392D          

 14 14  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    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
    0.0000    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   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
    0.4125    3.1895    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  1 14  1  0  0  0  0
M  CHG  1  14  -1
M  END
> <DATABASE_ID>
HMDB0341061

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=C(OS([O-])(=O)=O)C=CC=C1

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

> <INCHI_KEY>
FDRCXEWKDMDDQD-UHFFFAOYSA-M

> <FORMULA>
C8H7O5S

> <MOLECULAR_WEIGHT>
215.2

> <EXACT_MASS>
215.001968079

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
18.71999393670737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-acetylphenyl sulfate

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.7520146666666666

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.429053718752105

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2963234432838773

> <JCHEM_PKA_STRONGEST_BASIC>
-7.588637320621242

> <JCHEM_POLAR_SURFACE_AREA>
83.5

> <JCHEM_REFRACTIVITY>
47.311800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetylphenyl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341061 (2-Acetylphenyl sulfate)
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PDB for HMDB0341061 (2-Acetylphenyl sulfate)
HEADER    PROTEIN                                 24-AUG-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-AUG-22         0                                  
HETATM    1  S   UNK     0       0.000   4.620   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -0.770   3.286   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.770   5.954   0.000  0.00  0.00           O-1
CONECT    1    2    3    4   14                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    1                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for HMDB0341061 (2-Acetylphenyl sulfate)
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SMILES for HMDB0341061 (2-Acetylphenyl sulfate)
CC(=O)C1=C(OS([O-])(=O)=O)C=CC=C1
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INCHI for HMDB0341061 (2-Acetylphenyl sulfate)
InChI=1S/C8H8O5S/c1-6(9)7-4-2-3-5-8(7)13-14(10,11)12/h2-5H,1H3,(H,10,11,12)/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Acetylphenyl sulfuric acidGenerator
2-Acetylphenyl sulphateGenerator
2-Acetylphenyl sulphuric acidGenerator
Chemical FormulaC8H7O5S
Average Molecular Weight215.2
Monoisotopic Molecular Weight215.001968079
IUPAC Name2-acetylphenyl sulfate
Traditional Name2-acetylphenyl sulfate
CAS Registry NumberNot Available
SMILES
CC(=O)C1=C(OS([O-])(=O)=O)C=CC=C1
InChI Identifier
InChI=1S/C8H8O5S/c1-6(9)7-4-2-3-5-8(7)13-14(10,11)12/h2-5H,1H3,(H,10,11,12)/p-1
InChI KeyFDRCXEWKDMDDQD-UHFFFAOYSA-M
Chemical Taxonomy
ClassificationNot classified
Ontology
Not AvailableNot 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
logP0.91ALOGPS
logP0.75ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-7.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area83.5 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.31 m³·mol⁻¹ChemAxon
Polarizability18.72 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID15738805  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound158000498  
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 ReferencesNot Available