PhytoHub: Showing entry for Resorcinol sulfate

Resorcinol sulfate

Identification

PhytoHub ID

PHUB003024

Name

Resorcinol sulfate

Systematic Name

Not Available

Synonyms

hydroxybenzene 3-O-sulfate

CAS Number

Not Available

Average Mass

190.17

Monoisotopic Mass

189.993594467

Chemical Formula

C₆H₆O₅S

IUPAC Name

(3-hydroxyphenyl)oxidanesulfonic acid

InChI Key

QQOGTJREOAHYMT-UHFFFAOYSA-N

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)

SMILES

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

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: 4
Hydrogen Donors: 2
Rotatable Bond Count: 2
Polar Surface Area: 83.83
Refractivity: 40.0116
Polarizability: 15.849578555075754
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -6.028147224078655
pKa (strongest acidic): -2.4479155713072167
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

Family: (Poly)phenol metabolites
Class: Phenolic acid metabolites
Sub-class: Benzoic and hippuric acids

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(111.04406,65.99);(111.04406,65.99);(111.04406,65.99);(191.00087,100.0);(191.00087,100.0);(191.00087,100.0);(191.00087,100.0);(191.00087,100.0);(191.00087,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(41.03858,26.0);(51.02293,15.95);(53.03858,25.43);(67.01784,17.17);(67.01784,17.17);(69.03349,23.33);(69.03349,23.33);(83.04914,16.31);(95.04914,16.47);(95.04914,16.47);(95.04914,16.47);(95.04914,16.47);(111.04406,100.0);(111.04406,100.0);(111.04406,100.0);(172.99031,41.79);(172.99031,41.79);(172.99031,41.79);(172.99031,41.79);(172.99031,41.79);(191.00087,18.66);(191.00087,18.66);(191.00087,18.66);(191.00087,18.66);(191.00087,18.66);(191.00087,18.66)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,44.26);(41.03858,65.67);(43.01784,38.7);(43.05423,26.33);(45.03349,36.85);(51.02293,76.61);(53.03858,54.28);(65.03858,100.0);(69.03349,28.17);(69.03349,28.17);(81.03349,24.75);(93.03349,58.68);(93.03349,58.68);(93.03349,58.68);(95.04914,65.05);(95.04914,65.05);(95.04914,65.05);(95.04914,65.05);(109.02841,39.03);(109.02841,39.03)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(188.98632,100.0);(188.98632,100.0);(188.98632,100.0);(188.98632,100.0);(188.98632,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(188.98632,100.0);(188.98632,100.0);(188.98632,100.0);(188.98632,100.0);(188.98632,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,49.58);(65.00329,44.01);(67.01894,22.39);(67.01894,22.39);(96.9601,100.0);(109.0295,36.97);(109.0295,36.97);(109.0295,36.97);(146.97575,9.95);(146.97575,9.95)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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Showing entry for Resorcinol sulfate