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Showing metabocard for Quinolin-2-yl hydrogen sulfate (HMDB0304911)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-29 22:48:05 UTC
Update Date2021-09-29 22:48:06 UTC
HMDB IDHMDB0304911
Secondary Accession NumbersNone
Metabolite Identification
Common NameQuinolin-2-yl hydrogen sulfate
DescriptionQuinolin-2-yl hydrogen sulfate, also known as (quinolin-2-yl)oxidanesulfonate, belongs to the class of organic compounds known as quinolones and derivatives. Quinolones and derivatives are compounds containing a quinoline moiety which bears a ketone group. Based on a literature review a significant number of articles have been published on Quinolin-2-yl hydrogen sulfate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304911 (Quinolin-2-yl hydrogen sulfate)

  Mrv1652309302100492D          

 15 16  0  0  0  0            999 V2000
   -0.7145   -0.4125    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
    0.0000   -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
    0.0000   -0.0000    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304911 (Quinolin-2-yl hydrogen sulfate)

HMDB0304911
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.0834   -1.5758    0.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168   -0.8632   -0.3479 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.3193   -1.8903   -1.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9404    0.1659    0.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419    0.0287   -1.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.2513   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    1.3029    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357    1.4690    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768    0.6214    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588    0.7809    0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5931   -0.0712    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127   -1.1042   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234   -1.2707   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972   -0.4136   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -0.5704   -0.9741 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215    1.0830   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445    1.9833    0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4753    2.2895    1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502    1.5919    1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5977    0.0477    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126   -1.7800   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -2.0762   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 14  9  1  0
  4 16  1  0
  7 17  1  0
  8 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
M  END
Download

3D SDF for HMDB0304911 (Quinolin-2-yl hydrogen sulfate)

  Mrv1652309302100492D          

 15 16  0  0  0  0            999 V2000
   -0.7145   -0.4125    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
    0.0000   -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
    0.0000   -0.0000    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304911

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)OC1=NC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO4S/c11-15(12,13)14-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,11,12,13)

> <INCHI_KEY>
UIQFAODJHJZOHK-UHFFFAOYSA-N

> <FORMULA>
C9H7NO4S

> <MOLECULAR_WEIGHT>
225.22

> <EXACT_MASS>
225.009578883

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
20.462506399657762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(quinolin-2-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
-1.0613946794785976

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.435868303196302

> <JCHEM_PKA_STRONGEST_BASIC>
2.6404123095864906

> <JCHEM_POLAR_SURFACE_AREA>
76.49

> <JCHEM_REFRACTIVITY>
52.2655

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinolin-2-yloxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304911 (Quinolin-2-yl hydrogen sulfate)

HMDB0304911
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.0834   -1.5758    0.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168   -0.8632   -0.3479 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.3193   -1.8903   -1.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9404    0.1659    0.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419    0.0287   -1.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.2513   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    1.3029    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357    1.4690    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768    0.6214    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588    0.7809    0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5931   -0.0712    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127   -1.1042   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234   -1.2707   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972   -0.4136   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -0.5704   -0.9741 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215    1.0830   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445    1.9833    0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4753    2.2895    1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502    1.5919    1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5977    0.0477    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126   -1.7800   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -2.0762   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 14  9  1  0
  4 16  1  0
  7 17  1  0
  8 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
M  END
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PDB for HMDB0304911 (Quinolin-2-yl hydrogen sulfate)

HEADER    PROTEIN                                 30-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   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  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       6.668  -2.310   0.000  0.00  0.00           S+0
HETATM   13  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       7.438  -3.644   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.898  -0.976   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0304911 (Quinolin-2-yl hydrogen sulfate)

COMPND    HMDB0304911
HETATM    1  O1  UNL     1       3.083  -1.576   0.816  1.00  0.00           O  
HETATM    2  S1  UNL     1       3.717  -0.863  -0.348  1.00  0.00           S  
HETATM    3  O2  UNL     1       4.319  -1.890  -1.271  1.00  0.00           O  
HETATM    4  O3  UNL     1       4.940   0.166   0.168  1.00  0.00           O  
HETATM    5  O4  UNL     1       2.542   0.029  -1.222  1.00  0.00           O  
HETATM    6  C1  UNL     1       1.270   0.251  -0.665  1.00  0.00           C  
HETATM    7  C2  UNL     1       1.043   1.303   0.197  1.00  0.00           C  
HETATM    8  C3  UNL     1      -0.236   1.469   0.713  1.00  0.00           C  
HETATM    9  C4  UNL     1      -1.277   0.621   0.392  1.00  0.00           C  
HETATM   10  C5  UNL     1      -2.559   0.781   0.905  1.00  0.00           C  
HETATM   11  C6  UNL     1      -3.593  -0.071   0.581  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.313  -1.104  -0.283  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.023  -1.271  -0.804  1.00  0.00           C  
HETATM   14  C9  UNL     1      -0.997  -0.414  -0.474  1.00  0.00           C  
HETATM   15  N1  UNL     1       0.254  -0.570  -0.974  1.00  0.00           N  
HETATM   16  H1  UNL     1       4.722   1.083  -0.128  1.00  0.00           H  
HETATM   17  H2  UNL     1       1.845   1.983   0.464  1.00  0.00           H  
HETATM   18  H3  UNL     1      -0.475   2.289   1.405  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.750   1.592   1.575  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.598   0.048   0.979  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.113  -1.780  -0.547  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.801  -2.076  -1.479  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   16
CONECT    5    6
CONECT    6    7    7   15
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   10   14
CONECT   10   11   11   19
CONECT   11   12   20
CONECT   12   13   13   21
CONECT   13   14   22
CONECT   14   15   15
END
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SMILES for HMDB0304911 (Quinolin-2-yl hydrogen sulfate)

OS(=O)(=O)OC1=NC2=CC=CC=C2C=C1
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INCHI for HMDB0304911 (Quinolin-2-yl hydrogen sulfate)

InChI=1S/C9H7NO4S/c11-15(12,13)14-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,11,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Quinolin-2-yl hydrogen sulfuric acidGenerator
Quinolin-2-yl hydrogen sulphateGenerator
Quinolin-2-yl hydrogen sulphuric acidGenerator
(Quinolin-2-yl)oxidanesulfonateHMDB
(Quinolin-2-yl)oxidanesulphonateHMDB
(Quinolin-2-yl)oxidanesulphonic acidHMDB
Chemical FormulaC9H7NO4S
Average Molecular Weight225.22
Monoisotopic Molecular Weight225.009578883
IUPAC Name(quinolin-2-yl)oxidanesulfonic acid
Traditional Namequinolin-2-yloxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)OC1=NC2=CC=CC=C2C=C1
InChI Identifier
InChI=1S/C9H7NO4S/c11-15(12,13)14-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,11,12,13)
InChI KeyUIQFAODJHJZOHK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinolones and derivatives. Quinolones and derivatives are compounds containing a quinoline moiety which bears a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassQuinolones and derivatives
Direct ParentQuinolones and derivatives
Alternative Parents
Substituents
  • Quinolone
  • Arylsulfate
  • Pyridine
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Benzenoid
  • Organic sulfuric acid or derivatives
  • Heteroaromatic compound
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen 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
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinolin-2-yl hydrogen sulfate 10V, Positive-QTOFsplash10-004j-0890000000-02746b83378daa23ac802021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinolin-2-yl hydrogen sulfate 20V, Positive-QTOFsplash10-0002-0900000000-0a6603ecadb8cfa274c52021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinolin-2-yl hydrogen sulfate 40V, Positive-QTOFsplash10-0uxr-1900000000-ee35f74898ad96d70a022021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinolin-2-yl hydrogen sulfate 10V, Negative-QTOFsplash10-00di-0090000000-a18ef93105e707916b662021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinolin-2-yl hydrogen sulfate 20V, Negative-QTOFsplash10-00di-0290000000-cefbf1740ff448cd21152021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinolin-2-yl hydrogen sulfate 40V, Negative-QTOFsplash10-0udi-2900000000-1f73221b5bdbca9257012021-10-22Wishart LabView Spectrum
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 ID4955535
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6453142
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 References
  1. Correia MSP, Jain A, Alotaibi W, Young Tie Yang P, Rodriguez-Mateos A, Globisch D: Comparative dietary sulfated metabolome analysis reveals unknown metabolic interactions of the gut microbiome and the human host. Free Radic Biol Med. 2020 Nov 20;160:745-754. doi: 10.1016/j.freeradbiomed.2020.09.006. Epub 2020 Sep 11. [PubMed:32927015 ]