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Showing metabocard for 7-Hydroxy-3,4-dihydroquinolin-2-yl sulfate (HMDB0341076)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2022-08-24 16:09:48 UTC
Update Date2022-08-24 16:09:48 UTC
HMDB IDHMDB0341076
Secondary Accession NumbersNone
Metabolite Identification
Common Name7-Hydroxy-3,4-dihydroquinolin-2-yl sulfate
DescriptionBased on a literature review very few articles have been published on 7-Hydroxy-3,4-dihydroquinolin-2-yl sulfate.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341076 (7-Hydroxy-3,4-dihydroquinolin-2-yl sulfate)


  Mrv1652308242218462D          

 16 17  0  0  0  0            999 V2000
    0.0000   -1.6500    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
    0.7145   -0.4125    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
    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 C   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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   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
  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  1  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
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
M  END
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3D MOL for HMDB0341076 (7-Hydroxy-3,4-dihydroquinolin-2-yl sulfate)

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3D SDF for HMDB0341076 (7-Hydroxy-3,4-dihydroquinolin-2-yl sulfate)

  Mrv1652308242218462D          

 16 17  0  0  0  0            999 V2000
    0.0000   -1.6500    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
    0.7145   -0.4125    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
    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 C   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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   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
  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  1  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
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341076

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C2CCC(OS(O)(=O)=O)=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO5S/c11-7-3-1-6-2-4-9(10-8(6)5-7)15-16(12,13)14/h1,3,5,11H,2,4H2,(H,12,13,14)

> <INCHI_KEY>
RJDKBTMBFVDASQ-UHFFFAOYSA-N

> <FORMULA>
C9H9NO5S

> <MOLECULAR_WEIGHT>
243.23

> <EXACT_MASS>
243.020143568

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.915230227863407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7-hydroxy-3,4-dihydroquinolin-2-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
1.242116210848661

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.91803337538009

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.140881275231483

> <JCHEM_PKA_STRONGEST_BASIC>
-0.11856405259028213

> <JCHEM_POLAR_SURFACE_AREA>
96.18999999999998

> <JCHEM_REFRACTIVITY>
56.913700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7-hydroxy-3,4-dihydroquinolin-2-yl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341076 (7-Hydroxy-3,4-dihydroquinolin-2-yl sulfate)
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PDB for HMDB0341076 (7-Hydroxy-3,4-dihydroquinolin-2-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       0.000  -3.080   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       1.334  -0.770   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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       9.336  -2.310   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.106  -3.644   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.566  -0.976   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    8   15                                                       
CONECT   15   14    5   16                                                  
CONECT   16   15    2                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

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3D PDB for HMDB0341076 (7-Hydroxy-3,4-dihydroquinolin-2-yl sulfate)
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SMILES for HMDB0341076 (7-Hydroxy-3,4-dihydroquinolin-2-yl sulfate)
OC1=CC=C2CCC(OS(O)(=O)=O)=NC2=C1
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INCHI for HMDB0341076 (7-Hydroxy-3,4-dihydroquinolin-2-yl sulfate)
InChI=1S/C9H9NO5S/c11-7-3-1-6-2-4-9(10-8(6)5-7)15-16(12,13)14/h1,3,5,11H,2,4H2,(H,12,13,14)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
7-Hydroxy-3,4-dihydroquinolin-2-yl sulfuric acidGenerator
7-Hydroxy-3,4-dihydroquinolin-2-yl sulphateGenerator
7-Hydroxy-3,4-dihydroquinolin-2-yl sulphuric acidGenerator
Chemical FormulaC9H9NO5S
Average Molecular Weight243.23
Monoisotopic Molecular Weight243.020143568
IUPAC Name(7-hydroxy-3,4-dihydroquinolin-2-yl)oxidanesulfonic acid
Traditional Name(7-hydroxy-3,4-dihydroquinolin-2-yl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=CC=C2CCC(OS(O)(=O)=O)=NC2=C1
InChI Identifier
InChI=1S/C9H9NO5S/c11-7-3-1-6-2-4-9(10-8(6)5-7)15-16(12,13)14/h1,3,5,11H,2,4H2,(H,12,13,14)
InChI KeyRJDKBTMBFVDASQ-UHFFFAOYSA-N
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-0.74ALOGPS
logP1.24ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)-3.1ChemAxon
pKa (Strongest Basic)-0.12ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area96.19 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity56.91 m³·mol⁻¹ChemAxon
Polarizability21.92 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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