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Showing metabocard for 5,6-Dihydroxycyclohexa-1,3 dien-1-yl sulfate (HMDB0341073)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2022-08-24 16:08:40 UTC
Update Date2022-08-24 16:08:40 UTC
HMDB IDHMDB0341073
Secondary Accession NumbersNone
Metabolite Identification
Common Name5,6-Dihydroxycyclohexa-1,3 dien-1-yl sulfate
Description(5,6-dihydroxycyclohexa-1,3-dien-1-yl)oxidanesulfonic acid belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group). Based on a literature review very few articles have been published on (5,6-dihydroxycyclohexa-1,3-dien-1-yl)oxidanesulfonic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341073 (5,6-Dihydroxycyclohexa-1,3 dien-1-yl sulfate)


  Mrv1652308242218452D          

 13 13  0  0  0  0            999 V2000
    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
   -0.7145   -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
   -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
    0.0000    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  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  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  6 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for HMDB0341073 (5,6-Dihydroxycyclohexa-1,3 dien-1-yl sulfate)

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3D SDF for HMDB0341073 (5,6-Dihydroxycyclohexa-1,3 dien-1-yl sulfate)

  Mrv1652308242218452D          

 13 13  0  0  0  0            999 V2000
    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
   -0.7145   -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
   -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
    0.0000    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  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  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  6 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341073

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C=CC=C(OS(O)(=O)=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O6S/c7-4-2-1-3-5(6(4)8)12-13(9,10)11/h1-4,6-8H,(H,9,10,11)

> <INCHI_KEY>
FEHVOKYDEUHEFI-UHFFFAOYSA-N

> <FORMULA>
C6H8O6S

> <MOLECULAR_WEIGHT>
208.18

> <EXACT_MASS>
208.004159152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.146273127781875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5,6-dihydroxycyclohexa-1,3-dien-1-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.68

> <JCHEM_LOGP>
-3.171265250873582

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.771529998230157

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9530825277989319

> <JCHEM_PKA_STRONGEST_BASIC>
-3.378101228446483

> <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

> <JCHEM_REFRACTIVITY>
44.44630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5,6-dihydroxycyclohexa-1,3-dien-1-yl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341073 (5,6-Dihydroxycyclohexa-1,3 dien-1-yl sulfate)
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PDB for HMDB0341073 (5,6-Dihydroxycyclohexa-1,3 dien-1-yl 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  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   2.310   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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0      -1.334  -2.310   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    6    2   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for HMDB0341073 (5,6-Dihydroxycyclohexa-1,3 dien-1-yl sulfate)
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SMILES for HMDB0341073 (5,6-Dihydroxycyclohexa-1,3 dien-1-yl sulfate)
OC1C=CC=C(OS(O)(=O)=O)C1O
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INCHI for HMDB0341073 (5,6-Dihydroxycyclohexa-1,3 dien-1-yl sulfate)
InChI=1S/C6H8O6S/c7-4-2-1-3-5(6(4)8)12-13(9,10)11/h1-4,6-8H,(H,9,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(5,6-Dihydroxycyclohexa-1,3-dien-1-yl)oxidanesulfonateGenerator
(5,6-Dihydroxycyclohexa-1,3-dien-1-yl)oxidanesulphonateGenerator
(5,6-Dihydroxycyclohexa-1,3-dien-1-yl)oxidanesulphonic acidGenerator
Chemical FormulaC6H8O6S
Average Molecular Weight208.18
Monoisotopic Molecular Weight208.004159152
IUPAC Name(5,6-dihydroxycyclohexa-1,3-dien-1-yl)oxidanesulfonic acid
Traditional Name(5,6-dihydroxycyclohexa-1,3-dien-1-yl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1C=CC=C(OS(O)(=O)=O)C1O
InChI Identifier
InChI=1S/C6H8O6S/c7-4-2-1-3-5(6(4)8)12-13(9,10)11/h1-4,6-8H,(H,9,10,11)
InChI KeyFEHVOKYDEUHEFI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic sulfuric acids and derivatives  
Sub ClassSulfuric acid esters  
Direct ParentSulfuric acid monoesters  
Alternative Parents
Substituents
  • Sulfate-ester
    • 

  • Sulfuric acid monoester
    • 

  • Secondary alcohol
    • 

  • 1,2-diol
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic 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-1.7ALOGPS
logP-3.2ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.45 m³·mol⁻¹ChemAxon
Polarizability17.15 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Retention Times 
Not Available
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