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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 03:42:44 UTC

Update Date

2022-03-07 02:57:12 UTC

HMDB ID

HMDB0041785

Secondary Accession Numbers

HMDB41785

Metabolite Identification

Common Name

Tyrosol 4-sulfate

Description

Tyrosol 4-sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review very few articles have been published on Tyrosol 4-sulfate.

Structure

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


  Mrv0541 02271201282D          

 14 14  0  0  0  0            999 V2000
    2.2110    3.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965    2.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    3.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    4.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965    4.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110    4.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676    2.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254    4.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254    5.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    5.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676    2.1236    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676    1.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    2.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926    2.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041785

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCC1=CC=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O5S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4,9H,5-6H2,(H,10,11,12)

> <INCHI_KEY>
VCRXMIQBQGCAAL-UHFFFAOYSA-N

> <FORMULA>
C8H10O5S

> <MOLECULAR_WEIGHT>
218.227

> <EXACT_MASS>
218.02489412

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.269235077744582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-1.1382723147390115

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.886033636075627

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.002915678106377

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4224113856573446

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
49.601600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0       4.127   6.274   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.793   5.504   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.460   6.274   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.460   7.814   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.793   8.584   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.127   7.814   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.126   5.504   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.461   8.584   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.461  10.124   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.794  10.894   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       0.126   3.964   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0       0.126   2.424   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.414   3.964   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.666   3.964   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    8                                                  
CONECT    7    3   11                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Tyrosol 4-sulfuric acid	Generator
Tyrosol 4-sulphate	Generator
Tyrosol 4-sulphuric acid	Generator
[4-(2-Hydroxyethyl)phenyl]oxidanesulfonate	HMDB
[4-(2-Hydroxyethyl)phenyl]oxidanesulphonate	HMDB
[4-(2-Hydroxyethyl)phenyl]oxidanesulphonic acid	HMDB

Chemical Formula

C₈H₁₀O₅S

Average Molecular Weight

218.227

Monoisotopic Molecular Weight

218.02489412

IUPAC Name

[4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid

Traditional Name

[4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OCCC1=CC=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C8H10O5S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4,9H,5-6H2,(H,10,11,12)

InChI Key

VCRXMIQBQGCAAL-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
Tyrosol derivative
Phenoxy compound
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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
Water Solubility	2.34 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.1	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-2.4	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	4	ChemAxon
Refractivity	49.6 m³·mol⁻¹	ChemAxon
Polarizability	20.27 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
DarkChem	[M+H]+	147.309	31661259
DarkChem	[M-H]-	144.927	31661259
DeepCCS	[M+H]+	145.608	30932474
DeepCCS	[M-H]-	143.25	30932474
DeepCCS	[M-2H]-	178.197	30932474
DeepCCS	[M+Na]+	153.565	30932474
AllCCS	[M+H]+	146.7	32859911
AllCCS	[M+H-H2O]+	142.7	32859911
AllCCS	[M+NH4]+	150.4	32859911
AllCCS	[M+Na]+	151.4	32859911
AllCCS	[M-H]-	143.0	32859911
AllCCS	[M+Na-2H]-	143.7	32859911
AllCCS	[M+HCOO]-	144.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tyrosol 4-sulfate	OCCC1=CC=C(OS(O)(=O)=O)C=C1	3324.8	Standard polar	33892256
Tyrosol 4-sulfate	OCCC1=CC=C(OS(O)(=O)=O)C=C1	1770.8	Standard non polar	33892256
Tyrosol 4-sulfate	OCCC1=CC=C(OS(O)(=O)=O)C=C1	1900.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tyrosol 4-sulfate,1TMS,isomer #1	C[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O)C=C1	1947.7	Semi standard non polar	33892256
Tyrosol 4-sulfate,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCO)C=C1	1955.8	Semi standard non polar	33892256
Tyrosol 4-sulfate,2TMS,isomer #1	C[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	1966.9	Semi standard non polar	33892256
Tyrosol 4-sulfate,2TMS,isomer #1	C[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C1	2047.2	Standard non polar	33892256
Tyrosol 4-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O)C=C1	2200.8	Semi standard non polar	33892256
Tyrosol 4-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(CCO)C=C1	2218.1	Semi standard non polar	33892256
Tyrosol 4-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	2438.3	Semi standard non polar	33892256
Tyrosol 4-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCC1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C1	2544.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosol 4-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-1910000000-feba45c690b29b05d685	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosol 4-sulfate GC-MS (1 TMS) - 70eV, Positive	splash10-0fg9-9850000000-ca6ab30aaeafff402834	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosol 4-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 - Tyrosol 4-sulfate 10V, Positive-QTOF	splash10-0uxr-0190000000-f02ddffe9896f8e431b4	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosol 4-sulfate 20V, Positive-QTOF	splash10-0uk9-1940000000-58d10b27c83f4c984790	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosol 4-sulfate 40V, Positive-QTOF	splash10-0udi-9810000000-8fe5bbbc22d8c7120f27	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosol 4-sulfate 10V, Negative-QTOF	splash10-014i-0690000000-df371b93f6bb5612d5e2	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosol 4-sulfate 20V, Negative-QTOF	splash10-05n0-0910000000-0f347c19f99d018b8f74	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosol 4-sulfate 40V, Negative-QTOF	splash10-067l-5900000000-3941dcde7f8f4df97ad8	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosol 4-sulfate 10V, Positive-QTOF	splash10-0gb9-0090000000-07bf3c6ff314a87b70c1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosol 4-sulfate 20V, Positive-QTOF	splash10-0l6r-7960000000-2786d1ba05b7bb03bd4b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosol 4-sulfate 40V, Positive-QTOF	splash10-00kf-9400000000-3cd5f3637626e2a9b7a0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosol 4-sulfate 10V, Negative-QTOF	splash10-014i-0090000000-bb132a05652fc42f35b6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosol 4-sulfate 20V, Negative-QTOF	splash10-00kb-9340000000-4cc27ab3b621bb45d827	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosol 4-sulfate 40V, Negative-QTOF	splash10-0002-9000000000-7ef5470f42d234e8e8a9	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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

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	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

FDB029960

KNApSAcK ID

Not Available

Chemspider ID

30777652

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102186806

PDB ID

Not Available

ChEBI ID

174103

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Tyrosol 4-sulfate (HMDB0041785)

MOL for HMDB0041785 (Tyrosol 4-sulfate)

3D MOL for HMDB0041785 (Tyrosol 4-sulfate)

3D SDF for HMDB0041785 (Tyrosol 4-sulfate)

3D-SDF for HMDB0041785 (Tyrosol 4-sulfate)

PDB for HMDB0041785 (Tyrosol 4-sulfate)

3D PDB for HMDB0041785 (Tyrosol 4-sulfate)

SMILES for HMDB0041785 (Tyrosol 4-sulfate)

INCHI for HMDB0041785 (Tyrosol 4-sulfate)

Structure for HMDB0041785 (Tyrosol 4-sulfate)

3D Structure for HMDB0041785 (Tyrosol 4-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra