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Showing metabocard for 4-Hydroxy-3-(hydroxymethyl)benzyl sulfate (HMDB0341070)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2022-08-24 16:07:41 UTC
Update Date2022-08-24 16:07:41 UTC
HMDB IDHMDB0341070
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Hydroxy-3-(hydroxymethyl)benzyl sulfate
DescriptionBased on a literature review very few articles have been published on 4-Hydroxy-3-(hydroxymethyl)benzyl sulfate.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341070 (4-Hydroxy-3-(hydroxymethyl)benzyl sulfate)


  Mrv1652308242218442D          

 15 15  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 O   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 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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    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  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
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
M  CHG  1  15  -1
M  END
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3D MOL for HMDB0341070 (4-Hydroxy-3-(hydroxymethyl)benzyl sulfate)

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3D SDF for HMDB0341070 (4-Hydroxy-3-(hydroxymethyl)benzyl sulfate)

  Mrv1652308242218442D          

 15 15  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 O   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 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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    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  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
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
M  CHG  1  15  -1
M  END
> <DATABASE_ID>
HMDB0341070

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=C(O)C=CC(COS([O-])(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O6S/c9-4-7-3-6(1-2-8(7)10)5-14-15(11,12)13/h1-3,9-10H,4-5H2,(H,11,12,13)/p-1

> <INCHI_KEY>
ODWZNUXSKKYNIH-UHFFFAOYSA-M

> <FORMULA>
C8H9O6S

> <MOLECULAR_WEIGHT>
233.21

> <EXACT_MASS>
233.012532764

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.069295755063393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-hydroxy-3-(hydroxymethyl)phenyl]methyl sulfate

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-1.664580939867146

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.859566379159306

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0037772829037106

> <JCHEM_PKA_STRONGEST_BASIC>
-2.941494875128269

> <JCHEM_POLAR_SURFACE_AREA>
106.89000000000001

> <JCHEM_REFRACTIVITY>
50.540800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-hydroxy-3-(hydroxymethyl)phenyl]methyl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341070 (4-Hydroxy-3-(hydroxymethyl)benzyl sulfate)
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PDB for HMDB0341070 (4-Hydroxy-3-(hydroxymethyl)benzyl 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   6.160   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -1.540   6.160   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.540   6.160   0.000  0.00  0.00           O-1
CONECT    1    2    3    4   15                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9                                                            
CONECT   13    8   14                                                       
CONECT   14   13                                                            
CONECT   15    1                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

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3D PDB for HMDB0341070 (4-Hydroxy-3-(hydroxymethyl)benzyl sulfate)
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SMILES for HMDB0341070 (4-Hydroxy-3-(hydroxymethyl)benzyl sulfate)
OCC1=C(O)C=CC(COS([O-])(=O)=O)=C1
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INCHI for HMDB0341070 (4-Hydroxy-3-(hydroxymethyl)benzyl sulfate)
InChI=1S/C8H10O6S/c9-4-7-3-6(1-2-8(7)10)5-14-15(11,12)13/h1-3,9-10H,4-5H2,(H,11,12,13)/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Hydroxy-3-(hydroxymethyl)benzyl sulfuric acidGenerator
4-Hydroxy-3-(hydroxymethyl)benzyl sulphateGenerator
4-Hydroxy-3-(hydroxymethyl)benzyl sulphuric acidGenerator
Chemical FormulaC8H9O6S
Average Molecular Weight233.21
Monoisotopic Molecular Weight233.012532764
IUPAC Name[4-hydroxy-3-(hydroxymethyl)phenyl]methyl sulfate
Traditional Name[4-hydroxy-3-(hydroxymethyl)phenyl]methyl sulfate
CAS Registry NumberNot Available
SMILES
OCC1=C(O)C=CC(COS([O-])(=O)=O)=C1
InChI Identifier
InChI=1S/C8H10O6S/c9-4-7-3-6(1-2-8(7)10)5-14-15(11,12)13/h1-3,9-10H,4-5H2,(H,11,12,13)/p-1
InChI KeyODWZNUXSKKYNIH-UHFFFAOYSA-M
Chemical Taxonomy
ClassificationNot classified
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-0.28ALOGPS
logP-1.7ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area106.89 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.54 m³·mol⁻¹ChemAxon
Polarizability21.07 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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