Hmdb loader

Showing metabocard for Quinoline-4,8-diol sulfate (HMDB0341106)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2022-08-24 16:20:07 UTC
Update Date2022-08-24 16:20:07 UTC
HMDB IDHMDB0341106
Secondary Accession NumbersNone
Metabolite Identification
Common NameQuinoline-4,8-diol sulfate
DescriptionQuinoline-4,8-diol sulfate belongs to the class of organic compounds known as hydroxyquinolines. Hydroxyquinolines are compounds containing a quinoline moiety bearing a hydroxyl group. Based on a literature review very few articles have been published on Quinoline-4,8-diol sulfate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for HMDB0341106 (Quinoline-4,8-diol sulfate)


  Mrv1652308242218562D          

 16 17  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -2.1730    0.0000 O   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
    1.4289   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0341106 (Quinoline-4,8-diol sulfate)

Download
3D SDF for HMDB0341106 (Quinoline-4,8-diol sulfate)

  Mrv1652308242218562D          

 16 17  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -2.1730    0.0000 O   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
    1.4289   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341106

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C2N=CC=C(OS(O)(=O)=O)C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO5S/c11-7-3-1-2-6-8(15-16(12,13)14)4-5-10-9(6)7/h1-5,11H,(H,12,13,14)

> <INCHI_KEY>
XATLYKFSIMCCID-UHFFFAOYSA-N

> <FORMULA>
C9H7NO5S

> <MOLECULAR_WEIGHT>
241.22

> <EXACT_MASS>
241.004493503

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
20.821394377855444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8-hydroxyquinolin-4-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-1.4693921769059686

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.12179482350294

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.3042379069831975

> <JCHEM_PKA_STRONGEST_BASIC>
6.091032892083076

> <JCHEM_POLAR_SURFACE_AREA>
96.72

> <JCHEM_REFRACTIVITY>
53.93290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8-hydroxyquinolin-4-yl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for HMDB0341106 (Quinoline-4,8-diol sulfate)
Download
PDB for HMDB0341106 (Quinoline-4,8-diol 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       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       5.335   0.000   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       6.668  -5.390   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0       8.002  -6.160   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.898  -6.724   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.438  -4.056   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    7    3   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    2                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

Download
3D PDB for HMDB0341106 (Quinoline-4,8-diol sulfate)
Download
SMILES for HMDB0341106 (Quinoline-4,8-diol sulfate)
OC1=C2N=CC=C(OS(O)(=O)=O)C2=CC=C1
Download
INCHI for HMDB0341106 (Quinoline-4,8-diol sulfate)
InChI=1S/C9H7NO5S/c11-7-3-1-2-6-8(15-16(12,13)14)4-5-10-9(6)7/h1-5,11H,(H,12,13,14)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Quinoline-4,8-diol sulfuric acidGenerator
Quinoline-4,8-diol sulphateGenerator
Quinoline-4,8-diol sulphuric acidGenerator
Chemical FormulaC9H7NO5S
Average Molecular Weight241.22
Monoisotopic Molecular Weight241.004493503
IUPAC Name(8-hydroxyquinolin-4-yl)oxidanesulfonic acid
Traditional Name(8-hydroxyquinolin-4-yl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=C2N=CC=C(OS(O)(=O)=O)C2=CC=C1
InChI Identifier
InChI=1S/C9H7NO5S/c11-7-3-1-2-6-8(15-16(12,13)14)4-5-10-9(6)7/h1-5,11H,(H,12,13,14)
InChI KeyXATLYKFSIMCCID-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxyquinolines. Hydroxyquinolines are compounds containing a quinoline moiety bearing a hydroxyl group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassQuinolines and derivatives  
Sub ClassHydroxyquinolines  
Direct ParentHydroxyquinolines  
Alternative Parents
Substituents
  • Hydroxyquinoline
    • 

  • 8-hydroxyquinoline
    • 

  • Arylsulfate
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Pyridine
    • 

  • Sulfuric acid monoester
    • 

  • Sulfate-ester
    • 

  • Sulfuric acid ester
    • 

  • Benzenoid
    • 

  • Organic sulfuric acid or derivatives
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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-0.66ALOGPS
logP-1.5ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)-3.3ChemAxon
pKa (Strongest Basic)6.09ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area96.72 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity53.93 m³·mol⁻¹ChemAxon
Polarizability20.82 ųChemAxon
Number of Rings2ChemAxon
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 Compound129651801  
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