Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-01-09 12:11:23 UTC

Update Date

2023-02-21 17:29:16 UTC

HMDB ID

HMDB0059724

Secondary Accession Numbers

HMDB0061713
HMDB59724
HMDB61713

Metabolite Identification

Common Name

Pyrocatechol sulfate

Description

Pyrocatechol sulfate, also known as 1,2-benzenediol mono(hydrogen sulfate) and 2-aminophenol sulfate, is classified as a member of the class of compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Pyrocatechol sulfate is considered to be slightly soluble (in water) and an extremely strong acidic compound. Pyrocatechol sulfate is a benzoxazinoid metabolite. It is a potential urinary biomarker of whole grain intake (PMID: 27805021 ).

Structure

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

HEADER    PROTEIN                                 06-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-20         0                                  
HETATM    1  O   UNK     0    8667.3048667.417   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0    8668.6398666.648   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0    8669.4088665.318   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8667.8708665.318   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8669.9698667.417   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8664.6448668.955   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8665.9758666.650   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8664.6428667.420   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8663.3088666.649   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8663.3088665.110   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8664.6428664.340   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8665.9758665.110   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    8                                                            
CONECT    7    8   12    1                                                  
CONECT    8    7    9    6                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
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
(2-Hydroxyphenyl)oxidanesulfonic acid	ChEBI
1,2-Benzenediol mono(hydrogen sulfate)	ChEBI
1,2-Benzenediol mono(hydrogen sulphate)	ChEBI
Catechol monosulfate	ChEBI
Catechol sulfate	ChEBI
Pyrocatechol hydrogen sulfate	ChEBI
Pyrocatechol monosulfate	ChEBI
(2-Hydroxyphenyl)oxidanesulfonate	Generator
(2-Hydroxyphenyl)oxidanesulphonate	Generator
(2-Hydroxyphenyl)oxidanesulphonic acid	Generator
1,2-Benzenediol mono(hydrogen sulfuric acid)	Generator
1,2-Benzenediol mono(hydrogen sulphuric acid)	Generator
Catechol monosulfuric acid	Generator
Catechol monosulphate	Generator
Catechol monosulphuric acid	Generator
Catechol sulfuric acid	Generator
Catechol sulphate	Generator
Catechol sulphuric acid	Generator
Pyrocatechol hydrogen sulfuric acid	Generator
Pyrocatechol hydrogen sulphate	Generator
Pyrocatechol hydrogen sulphuric acid	Generator
Pyrocatechol monosulfuric acid	Generator
Pyrocatechol monosulphate	Generator
Pyrocatechol monosulphuric acid	Generator
Pyrocatechol sulfuric acid	Generator
Pyrocatechol sulphate	Generator
Pyrocatechol sulphuric acid	Generator
Catechol 1-O-sulfate	HMDB
Catechol 1-O-sulfuric acid	HMDB
Catechol 1-O-sulphuric acid	HMDB
2-Aminophenol sulfate	HMDB
Pyrocatechol sulfate	HMDB

Chemical Formula

C₆H₆O₅S

Average Molecular Weight

190.174

Monoisotopic Molecular Weight

189.993593992

IUPAC Name

(2-hydroxyphenyl)oxidanesulfonic acid

Traditional Name

(2-hydroxyphenyl)oxidanesulfonic acid

CAS Registry Number

4918-96-1

SMILES

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

InChI Identifier

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

InChI Key

MZPWKJZDOCIALD-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-4-unsubstituted benzenoid
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:68505 )
aryl sulfate (CHEBI:68505 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 24740205)

Organ

Placenta (HMDB: HMDB0059724)

Excreta

Biofluid or Excreta

Urine (PMID: 27805021)

Source

Endogenous

Endogenous (HMDB: HMDB0059724)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	6.23 g/L	ALOGPS
logP	-0.81	ALOGPS
logP	1.54	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-4.4	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	15.92 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
DeepCCS	[M+H]+	136.649	30932474
DeepCCS	[M-H]-	134.092	30932474
DeepCCS	[M-2H]-	169.919	30932474
DeepCCS	[M+Na]+	145.179	30932474
AllCCS	[M+H]+	140.5	32859911
AllCCS	[M+H-H2O]+	136.3	32859911
AllCCS	[M+NH4]+	144.5	32859911
AllCCS	[M+Na]+	145.6	32859911
AllCCS	[M-H]-	131.4	32859911
AllCCS	[M+Na-2H]-	132.4	32859911
AllCCS	[M+HCOO]-	133.6	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.	3.78 minutes	32390414
Predicted by Siyang on May 30, 2022	11.7242 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.52 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1297.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	385.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	118.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	248.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	131.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	430.1 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	542.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	214.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	908.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	340.6 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	1181.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	256.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	322.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	602.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	226.7 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	198.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pyrocatechol sulfate	OC1=C(OS(O)(=O)=O)C=CC=C1	3122.8	Standard polar	33892256
Pyrocatechol sulfate	OC1=C(OS(O)(=O)=O)C=CC=C1	1496.2	Standard non polar	33892256
Pyrocatechol sulfate	OC1=C(OS(O)(=O)=O)C=CC=C1	1575.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pyrocatechol sulfate,1TMS,isomer #1	C[Si](C)(C)OC1=CC=CC=C1OS(=O)(=O)O	1720.9	Semi standard non polar	33892256
Pyrocatechol sulfate,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1O	1616.4	Semi standard non polar	33892256
Pyrocatechol sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C	1726.9	Semi standard non polar	33892256
Pyrocatechol sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C	1813.6	Standard non polar	33892256
Pyrocatechol sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C	2249.9	Standard polar	33892256
Pyrocatechol sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1OS(=O)(=O)O	1964.1	Semi standard non polar	33892256
Pyrocatechol sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC=C1O	1866.9	Semi standard non polar	33892256
Pyrocatechol sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2191.7	Semi standard non polar	33892256
Pyrocatechol sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2329.3	Standard non polar	33892256
Pyrocatechol sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	2423.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrocatechol sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bti-3900000000-e6f53d18ac22c7f5bfe9	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrocatechol sulfate GC-MS (1 TMS) - 70eV, Positive	splash10-00dr-6910000000-80237dcbd0d19fe9a392	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrocatechol 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 - Pyrocatechol sulfate 10V, Positive-QTOF	splash10-0006-0900000000-e1185fdf71a2405723c5	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrocatechol sulfate 20V, Positive-QTOF	splash10-03dl-1900000000-f40e0d29b8b6a74dd3f4	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrocatechol sulfate 40V, Positive-QTOF	splash10-0udi-9100000000-dc63c933049bc6dd6775	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrocatechol sulfate 10V, Negative-QTOF	splash10-000i-0900000000-1f7ed2ebb353e20269a0	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrocatechol sulfate 20V, Negative-QTOF	splash10-0a4i-1900000000-d6dda28db9ba8ee670d6	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrocatechol sulfate 40V, Negative-QTOF	splash10-0a4i-9800000000-36d37bd38c5d133fdcbc	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrocatechol sulfate 10V, Negative-QTOF	splash10-000i-0900000000-65e842416b97970070f9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrocatechol sulfate 20V, Negative-QTOF	splash10-000i-1900000000-a74fdd722d14d05c3f52	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrocatechol sulfate 40V, Negative-QTOF	splash10-0002-9300000000-2f6a02e142d2ef82baaa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrocatechol sulfate 10V, Positive-QTOF	splash10-01ox-0900000000-1590fbbb0009f5db5981	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrocatechol sulfate 20V, Positive-QTOF	splash10-01q9-9800000000-a3950de0d98e729d8c8f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrocatechol sulfate 40V, Positive-QTOF	splash10-0w29-9000000000-a4a9c033315ddd0f0d2d	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

Placenta

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24740205	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25762808	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Female	Normal	27355821	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27805021	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal adenoma	27510537	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

FDB031315

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

3083879

PDB ID

Not Available

ChEBI ID

68505

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

Roux A, Xu Y, Heilier JF, Olivier MF, Ezan E, Tabet JC, Junot C: Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a linear quadrupole ion trap-Orbitrap mass spectrometer. Anal Chem. 2012 Aug 7;84(15):6429-37. doi: 10.1021/ac300829f. Epub 2012 Jul 17. [PubMed:22770225 ]
Zhu Y, Wang P, Sha W, Sang S: Urinary Biomarkers of Whole Grain Wheat Intake Identified by Non-targeted and Targeted Metabolomics Approaches. Sci Rep. 2016 Nov 2;6:36278. doi: 10.1038/srep36278. [PubMed:27805021 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]
Koistinen VM (2019). Effects of Food Processing and Gut Microbial Metabolism on Whole Grain Phytochemicals: A Metabolomics Approach. In Publications of the University of Eastern Finland. Dissertations in Health Sciences., no 510 (pp. 26-58). University of Eastern Finland. [ISBN:978-952-61-3088-0 ]

Showing metabocard for Pyrocatechol sulfate (HMDB0059724)

MOL for HMDB0059724 (Pyrocatechol sulfate)

3D MOL for HMDB0059724 (Pyrocatechol sulfate)

3D SDF for HMDB0059724 (Pyrocatechol sulfate)

3D-SDF for HMDB0059724 (Pyrocatechol sulfate)

PDB for HMDB0059724 (Pyrocatechol sulfate)

3D PDB for HMDB0059724 (Pyrocatechol sulfate)

SMILES for HMDB0059724 (Pyrocatechol sulfate)

INCHI for HMDB0059724 (Pyrocatechol sulfate)

Structure for HMDB0059724 (Pyrocatechol sulfate)

3D Structure for HMDB0059724 (Pyrocatechol 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