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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2022-08-24 16:09:48 UTC

Update Date

2022-08-24 16:09:48 UTC

HMDB ID

HMDB0341076

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-Hydroxy-3,4-dihydroquinolin-2-yl sulfate

Description

Based on a literature review very few articles have been published on 7-Hydroxy-3,4-dihydroquinolin-2-yl sulfate.

Structure

MOL SDF PDB SMILES InChI


  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

$$$$

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Hydroxy-3,4-dihydroquinolin-2-yl sulfuric acid	Generator
7-Hydroxy-3,4-dihydroquinolin-2-yl sulphate	Generator
7-Hydroxy-3,4-dihydroquinolin-2-yl sulphuric acid	Generator

Chemical Formula

C₉H₉NO₅S

Average Molecular Weight

243.23

Monoisotopic Molecular Weight

243.020143568

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not 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 Key

RJDKBTMBFVDASQ-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.74	ALOGPS
logP	1.24	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-3.1	ChemAxon
pKa (Strongest Basic)	-0.12	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.19 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	56.91 m³·mol⁻¹	ChemAxon
Polarizability	21.92 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

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

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

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

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

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

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

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

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

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

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

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

Predicted Kovats Retention Indices