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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-29 18:40:35 UTC

Update Date

2022-09-22 18:35:14 UTC

HMDB ID

HMDB0304905

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Resorcinol sulfate

Description

Resorcinol 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 Resorcinol sulfate.

Structure

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

HEADER    PROTEIN                                 29-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       0.000   4.620   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.770   5.954   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.770   3.286   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    3                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Resorcinol sulfuric acid	Generator
Resorcinol sulphate	Generator
Resorcinol sulphuric acid	Generator

Chemical Formula

C₆H₆O₅S

Average Molecular Weight

190.17

Monoisotopic Molecular Weight

189.993594467

IUPAC Name

(3-hydroxyphenyl)oxidanesulfonic acid

Traditional Name

(3-hydroxyphenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

QQOGTJREOAHYMT-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:71267 )
aryl sulfate (CHEBI:71267 )

Ontology

Not Available

Not Available

Not Available

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	-0.85	ALOGPS
logP	0.89	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	-2.4	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	16.08 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]+	140.212	32859911
AllCCS	[M+H-H2O]+	135.962	32859911
AllCCS	[M+Na]+	145.312	32859911
AllCCS	[M+NH4]+	144.171	32859911
AllCCS	[M-H]-	131.247	32859911
AllCCS	[M+Na-2H]-	132.29	32859911
AllCCS	[M+HCOO]-	133.498	32859911
DeepCCS	[M+H]+	137.352	30932474
DeepCCS	[M-H]-	134.9	30932474
DeepCCS	[M-2H]-	170.865	30932474
DeepCCS	[M+Na]+	146.191	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Resorcinol sulfate,1TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O)=C1	1789.3	Semi standard non polar	33892256
Resorcinol sulfate,1TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O)=C1	1713.6	Standard non polar	33892256
Resorcinol sulfate,1TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O)=C1	2613.9	Standard polar	33892256
Resorcinol sulfate,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OC1=CC=CC(O)=C1	1813.7	Semi standard non polar	33892256
Resorcinol sulfate,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OC1=CC=CC(O)=C1	1712.8	Standard non polar	33892256
Resorcinol sulfate,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OC1=CC=CC(O)=C1	2701.4	Standard polar	33892256
Resorcinol sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1	1790.0	Semi standard non polar	33892256
Resorcinol sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1	1831.8	Standard non polar	33892256
Resorcinol sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1	2331.5	Standard polar	33892256
Resorcinol sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O)=C1	2029.9	Semi standard non polar	33892256
Resorcinol sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O)=C1	1951.7	Standard non polar	33892256
Resorcinol sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O)=C1	2708.8	Standard polar	33892256
Resorcinol sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC(O)=C1	2066.3	Semi standard non polar	33892256
Resorcinol sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC(O)=C1	1978.1	Standard non polar	33892256
Resorcinol sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC(O)=C1	2720.1	Standard polar	33892256
Resorcinol sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2266.4	Semi standard non polar	33892256
Resorcinol sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2328.9	Standard non polar	33892256
Resorcinol sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1	2484.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resorcinol sulfate 10V, Positive-QTOF	splash10-01ox-0900000000-5402420c0634544cb544	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resorcinol sulfate 20V, Positive-QTOF	splash10-03di-7900000000-1fa138ccdfac9bb5c501	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resorcinol sulfate 40V, Positive-QTOF	splash10-0fr7-9000000000-40f0652eabccf2728b65	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resorcinol sulfate 10V, Negative-QTOF	splash10-000i-0900000000-65e842416b97970070f9	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resorcinol sulfate 20V, Negative-QTOF	splash10-000i-0900000000-65e842416b97970070f9	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resorcinol sulfate 40V, Negative-QTOF	splash10-00kb-9100000000-433f5cb4ed0a3f6c2ffd	2021-10-22	Wishart 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	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	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

Not Available

Chemspider ID

10645515

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20573881

PDB ID

Not Available

ChEBI ID

71267

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

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 ]

Showing metabocard for Resorcinol sulfate (HMDB0304905)

MOL for HMDB0304905 (Resorcinol sulfate)

3D MOL for HMDB0304905 (Resorcinol sulfate)

3D SDF for HMDB0304905 (Resorcinol sulfate)

3D-SDF for HMDB0304905 (Resorcinol sulfate)

PDB for HMDB0304905 (Resorcinol sulfate)

3D PDB for HMDB0304905 (Resorcinol sulfate)

SMILES for HMDB0304905 (Resorcinol sulfate)

INCHI for HMDB0304905 (Resorcinol sulfate)

Structure for HMDB0304905 (Resorcinol sulfate)

3D Structure for HMDB0304905 (Resorcinol sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra