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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:27:02 UTC

Update Date

2021-09-26 22:57:09 UTC

HMDB ID

HMDB0247444

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8-Hydroxyquinoline-5-sulfonic acid

Description

8-Hydroxyquinoline-5-sulfonic acid, also known as copper 8-oxyquinoline sulfonate, belongs to the class of organic compounds known as hydroxyquinolines. Hydroxyquinolines are compounds containing a quinoline moiety bearing a hydroxyl group. 8-Hydroxyquinoline-5-sulfonic acid exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on 8-Hydroxyquinoline-5-sulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-hydroxyquinoline-5-sulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-Hydroxyquinoline-5-sulfonic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

Structure #1
  Mrv0541 02241207162D          

 15 16  0  0  0  0            999 V2000
    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
    3.5724    2.0625    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
    0.7145    2.0625    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247444

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C2N=CC=CC2=C(C=C1)S(O)(=O)=O

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

> <INCHI_KEY>
LGDFHDKSYGVKDC-UHFFFAOYSA-N

> <FORMULA>
C9H7NO4S

> <MOLECULAR_WEIGHT>
225.221

> <EXACT_MASS>
225.009578407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.21848501566658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-hydroxyquinoline-5-sulfonic acid

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-1.5069812289719633

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.448441818207943

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.980035892196198

> <JCHEM_PKA_STRONGEST_BASIC>
3.551888401395672

> <JCHEM_POLAR_SURFACE_AREA>
87.49000000000001

> <JCHEM_REFRACTIVITY>
52.5827

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxyquinoline-5-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.795   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.875   0.000   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0       5.335   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    1   10                                                       
CONECT    6    2    8    9                                                  
CONECT    7    3    9   11                                                  
CONECT    8    4    6   15                                                  
CONECT    9    6    7   10                                                  
CONECT   10    5    9                                                       
CONECT   11    7                                                            
CONECT   12   15                                                            
CONECT   13   15                                                            
CONECT   14   15                                                            
CONECT   15    8   12   13   14                                             
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
8-Hydroxyquinoline-5-sulfonate	Generator
8-Hydroxyquinoline-5-sulphonate	Generator
8-Hydroxyquinoline-5-sulphonic acid	Generator
8-Quinolinol-5-sulfonic acid	HMDB
Oxine-5-sulfonic acid	HMDB
8-Hydroxyquinoline-5-sulfonic acid, monosodium salt	HMDB
Copper 8-oxyquinoline sulfonate	HMDB
8-Hydroxyquinoline-5-sulfonic acid, monopotassium salt	HMDB

Chemical Formula

C₉H₇NO₄S

Average Molecular Weight

225.221

Monoisotopic Molecular Weight

225.009578407

IUPAC Name

8-hydroxyquinoline-5-sulfonic acid

Traditional Name

8-hydroxyquinoline-5-sulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=C2N=CC=CC2=C(C=C1)S(O)(=O)=O

InChI Identifier

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

InChI Key

LGDFHDKSYGVKDC-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Hydroxyquinolines

Direct Parent

Hydroxyquinolines

Alternative Parents

Substituents

Hydroxyquinoline
8-hydroxyquinoline
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
1-hydroxy-2-unsubstituted benzenoid
Pyridine
Benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Heteroaromatic compound
Sulfonyl
Organosulfonic acid
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

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	-1.1	ALOGPS
logP	-1.5	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-4	ChemAxon
pKa (Strongest Basic)	3.55	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.49 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	52.58 m³·mol⁻¹	ChemAxon
Polarizability	20.22 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	140.432	30932474
DeepCCS	[M-H]-	138.036	30932474
DeepCCS	[M-2H]-	172.518	30932474
DeepCCS	[M+Na]+	147.101	30932474
AllCCS	[M+H]+	150.2	32859911
AllCCS	[M+H-H2O]+	146.4	32859911
AllCCS	[M+NH4]+	153.8	32859911
AllCCS	[M+Na]+	154.8	32859911
AllCCS	[M-H]-	139.9	32859911
AllCCS	[M+Na-2H]-	140.1	32859911
AllCCS	[M+HCOO]-	140.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Hydroxyquinoline-5-sulfonic acid	OC1=C2N=CC=CC2=C(C=C1)S(O)(=O)=O	3590.8	Standard polar	33892256
8-Hydroxyquinoline-5-sulfonic acid	OC1=C2N=CC=CC2=C(C=C1)S(O)(=O)=O	1430.3	Standard non polar	33892256
8-Hydroxyquinoline-5-sulfonic acid	OC1=C2N=CC=CC2=C(C=C1)S(O)(=O)=O	2102.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Hydroxyquinoline-5-sulfonic acid,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CN=C12	2226.7	Semi standard non polar	33892256
8-Hydroxyquinoline-5-sulfonic acid,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CN=C12	2210.6	Standard non polar	33892256
8-Hydroxyquinoline-5-sulfonic acid,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(S(=O)(=O)O[Si](C)(C)C)C2=CC=CN=C12	2750.5	Standard polar	33892256
8-Hydroxyquinoline-5-sulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CN=C12	2731.5	Semi standard non polar	33892256
8-Hydroxyquinoline-5-sulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CN=C12	2704.6	Standard non polar	33892256
8-Hydroxyquinoline-5-sulfonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=CC=CN=C12	2879.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyquinoline-5-sulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0032-0930000000-f97ee2ac566038350938	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyquinoline-5-sulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyquinoline-5-sulfonic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyquinoline-5-sulfonic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyquinoline-5-sulfonic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxyquinoline-5-sulfonic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyquinoline-5-sulfonic acid 10V, Positive-QTOF	splash10-004i-0090000000-0ef4f60bf1b37f01b382	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyquinoline-5-sulfonic acid 20V, Positive-QTOF	splash10-004i-0190000000-531302b00da10dd70879	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyquinoline-5-sulfonic acid 40V, Positive-QTOF	splash10-0uy4-3900000000-2765ea524e58a99eb830	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyquinoline-5-sulfonic acid 10V, Negative-QTOF	splash10-00di-0190000000-6d58ff6fb9cebc9f0a78	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyquinoline-5-sulfonic acid 20V, Negative-QTOF	splash10-00dl-0590000000-744d0c0c1731fe59a927	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyquinoline-5-sulfonic acid 40V, Negative-QTOF	splash10-0006-0930000000-58cc5adca3b528d6096e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyquinoline-5-sulfonic acid 10V, Negative-QTOF	splash10-00di-0090000000-a18ef93105e707916b66	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyquinoline-5-sulfonic acid 20V, Negative-QTOF	splash10-00di-1090000000-801bcd6052ef7a7dab4b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyquinoline-5-sulfonic acid 40V, Negative-QTOF	splash10-00or-9700000000-b42402de457936251dd5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyquinoline-5-sulfonic acid 10V, Positive-QTOF	splash10-004i-0090000000-4fa65b0409be4e597ebf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyquinoline-5-sulfonic acid 20V, Positive-QTOF	splash10-004i-2190000000-a05e6fa35164a17213c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxyquinoline-5-sulfonic acid 40V, Positive-QTOF	splash10-001i-7910000000-8c1276b34983b155dc12	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

6534

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6792

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 8-Hydroxyquinoline-5-sulfonic acid (HMDB0247444)

MOL for HMDB0247444 (8-Hydroxyquinoline-5-sulfonic acid)

3D MOL for HMDB0247444 (8-Hydroxyquinoline-5-sulfonic acid)

3D SDF for HMDB0247444 (8-Hydroxyquinoline-5-sulfonic acid)

3D-SDF for HMDB0247444 (8-Hydroxyquinoline-5-sulfonic acid)

PDB for HMDB0247444 (8-Hydroxyquinoline-5-sulfonic acid)

3D PDB for HMDB0247444 (8-Hydroxyquinoline-5-sulfonic acid)

SMILES for HMDB0247444 (8-Hydroxyquinoline-5-sulfonic acid)

INCHI for HMDB0247444 (8-Hydroxyquinoline-5-sulfonic acid)

Structure for HMDB0247444 (8-Hydroxyquinoline-5-sulfonic acid)

3D Structure for HMDB0247444 (8-Hydroxyquinoline-5-sulfonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra