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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2018-03-22 20:39:13 UTC

Update Date

2023-02-21 17:33:47 UTC

HMDB ID

HMDB0240263

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hydroquinone sulfate

Description

quinol sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. quinol sulfate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on quinol sulfate.

Structure

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

HEADER    PROTEIN                                 22-MAR-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAR-18         0                                  
HETATM    1  C   UNK     0      16.895  -9.913   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.895 -11.453   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.561  -9.143   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.561 -12.222   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.227  -9.913   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.227 -11.453   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      15.561  -7.603   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0      16.895  -6.833   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0      18.228  -7.603   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      17.665  -5.499   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      16.125  -5.499   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      15.561 -13.763   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5    7                                                  
CONECT    4    2    6   12                                                  
CONECT    5    3    6                                                       
CONECT    6    4    5                                                       
CONECT    7    3    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    4                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,4-Benzenediol, mono(hydrogen sulfate)	ChEBI
Hydroquinone mono(hydrogen sulfate)	ChEBI
Hydroquinone monosulfate	ChEBI
Hydroquinone sulfate	ChEBI
Quinol monosulfate	ChEBI
1,4-Benzenediol, mono(hydrogen sulfuric acid)	Generator
1,4-Benzenediol, mono(hydrogen sulphate)	Generator
1,4-Benzenediol, mono(hydrogen sulphuric acid)	Generator
Hydroquinone mono(hydrogen sulfuric acid)	Generator
Hydroquinone mono(hydrogen sulphate)	Generator
Hydroquinone mono(hydrogen sulphuric acid)	Generator
Hydroquinone monosulfuric acid	Generator
Hydroquinone monosulphate	Generator
Hydroquinone monosulphuric acid	Generator
Hydroquinone sulfuric acid	Generator
Hydroquinone sulphate	Generator
Hydroquinone sulphuric acid	Generator
Quinol monosulfuric acid	Generator
Quinol monosulphate	Generator
Quinol monosulphuric acid	Generator
Quinol sulfuric acid	Generator
Quinol sulphate	Generator
Quinol sulphuric acid	Generator
Quinol sulfate	HMDB
p-Hydroxyphenyl sulfate	HMDB

Chemical Formula

C₆H₆O₅S

Average Molecular Weight

190.17

Monoisotopic Molecular Weight

189.993594467

IUPAC Name

(4-hydroxyphenyl)oxidanesulfonic acid

Traditional Name

(4-hydroxyphenyl)oxidanesulfonic acid

CAS Registry Number

17438-29-8

SMILES

OC1=CC=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C6H6O5S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4,7H,(H,8,9,10)

InChI Key

FPXPQMOQWJZYBL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:71062 )
aryl sulfate (CHEBI:71062 )

Ontology

Not Available

Exogenous (HMDB: HMDB0240263)

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	-0.88	ALOGPS
logP	0.89	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	40.01 m³·mol⁻¹	ChemAxon
Polarizability	15.88 Å³	ChemAxon
Number of Rings	1	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
AllCCS	[M-H]-	132.582	31661259
AllCCS	[M+H]+	140.328	31661259
DeepCCS	[M+H]+	137.118	30932474
DeepCCS	[M-H]-	134.474	30932474
DeepCCS	[M-2H]-	170.718	30932474
DeepCCS	[M+Na]+	146.169	30932474
AllCCS	[M+H]+	140.3	32859911
AllCCS	[M+H-H2O]+	136.1	32859911
AllCCS	[M+NH4]+	144.3	32859911
AllCCS	[M+Na]+	145.4	32859911
AllCCS	[M-H]-	132.6	32859911
AllCCS	[M+Na-2H]-	133.6	32859911
AllCCS	[M+HCOO]-	134.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.71 minutes	32390414
Predicted by Siyang on May 30, 2022	10.4862 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.48 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1159.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	344.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	100.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	214.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	102.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	359.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	366.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	136.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	782.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	278.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1069.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	229.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	260.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	550.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	240.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	211.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroquinone sulfate	OC1=CC=C(OS(O)(=O)=O)C=C1	3301.4	Standard polar	33892256
Hydroquinone sulfate	OC1=CC=C(OS(O)(=O)=O)C=C1	1621.2	Standard non polar	33892256
Hydroquinone sulfate	OC1=CC=C(OS(O)(=O)=O)C=C1	1798.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroquinone sulfate,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(OS(=O)(=O)O)C=C1	1795.6	Semi standard non polar	33892256
Hydroquinone sulfate,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(O)C=C1	1833.8	Semi standard non polar	33892256
Hydroquinone sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	1811.1	Semi standard non polar	33892256
Hydroquinone sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	1852.7	Standard non polar	33892256
Hydroquinone sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	2363.6	Standard polar	33892256
Hydroquinone sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(OS(=O)(=O)O)C=C1	2065.9	Semi standard non polar	33892256
Hydroquinone sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(O)C=C1	2081.3	Semi standard non polar	33892256
Hydroquinone sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	2297.0	Semi standard non polar	33892256
Hydroquinone sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	2352.6	Standard non polar	33892256
Hydroquinone sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	2509.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroquinone sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-3900000000-34aea461492efa4a307f	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroquinone sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroquinone sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Hydroquinone sulfate 10V, Positive-QTOF	splash10-0006-0900000000-3f657467c7f19c61f31a	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroquinone sulfate 20V, Positive-QTOF	splash10-03dl-1900000000-4cf6001d3864f8312f8a	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroquinone sulfate 40V, Positive-QTOF	splash10-004i-9200000000-675912cc7519fd7f7841	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroquinone sulfate 10V, Negative-QTOF	splash10-000i-0900000000-05ea24ffe517aaf5638a	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroquinone sulfate 20V, Negative-QTOF	splash10-0a4i-0900000000-f2ab37855731fb3a6846	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroquinone sulfate 40V, Negative-QTOF	splash10-0a4i-5900000000-95d1314d35955be62937	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroquinone sulfate 10V, Negative-QTOF	splash10-000i-0900000000-65e842416b97970070f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroquinone sulfate 20V, Negative-QTOF	splash10-000i-0900000000-65e842416b97970070f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroquinone sulfate 40V, Negative-QTOF	splash10-0002-9200000000-3321dc4bdc657a7d1330	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroquinone sulfate 10V, Positive-QTOF	splash10-0006-0900000000-8f180b92f104e21bbd0a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroquinone sulfate 20V, Positive-QTOF	splash10-00dl-1900000000-d54d35a6b4720067911c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroquinone sulfate 40V, Positive-QTOF	splash10-0a4i-9800000000-2819d6034796634f6d88	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

C00039326

Chemspider ID

141624

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

71062

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 Hydroquinone sulfate (HMDB0240263)

MOL for HMDB0240263 (Hydroquinone sulfate)

3D MOL for HMDB0240263 (Hydroquinone sulfate)

3D SDF for HMDB0240263 (Hydroquinone sulfate)

3D-SDF for HMDB0240263 (Hydroquinone sulfate)

PDB for HMDB0240263 (Hydroquinone sulfate)

3D PDB for HMDB0240263 (Hydroquinone sulfate)

SMILES for HMDB0240263 (Hydroquinone sulfate)

INCHI for HMDB0240263 (Hydroquinone sulfate)

Structure for HMDB0240263 (Hydroquinone sulfate)

3D Structure for HMDB0240263 (Hydroquinone sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra