PhytoHub: Showing entry for Acetylphenol sulfate

Acetylphenol sulfate

Identification

PhytoHub ID

PHUB001959

Name

Acetylphenol sulfate

Systematic Name

Not Available

Synonyms

p-acetylphenyl sulfate

CAS Number

Not Available

Average Mass

216.21

Monoisotopic Mass

216.009244532

Chemical Formula

C₈H₈O₅S

IUPAC Name

(4-acetylphenyl)oxidanesulfonic acid

InChI Key

HOFGLAYWQRGTKC-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C8H8O5S/c1-6(9)7-2-4-8(5-3-7)13-14(10,11)12/h2-5H,1H3,(H,10,11,12)

SMILES

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

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: 4
Hydrogen Donors: 1
Rotatable Bond Count: 3
Polar Surface Area: 80.67
Refractivity: 48.4335
Polarizability: 19.47126967737359
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -7.384566775030167
pKa (strongest acidic): -2.3236138229286736
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

Family: Miscellaneous phytochemical metabolites
Class: Miscellaneous phytochemical metabolites
Sub-class: Not Available

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.753470886);(27.02292522,2.362157153);(43.01783932,3.239696028);(67.01783932,1.192593157);(80.96408832,1.897120516);(81.03348852,0.8246534321);(91.01783932,1.079855017);(94.04131312,1.230221695);(105.0334885,2.785247952);(107.0491377,4.062301723);(118.0413131,0.9799968153);(119.0491377,1.885869644);(119.9511778,1.199564258);(120.0569623,0.8967389039);(121.0284026,3.927016802);(134.0362272,1.952582815);(134.9746516,1.164699123);(135.0440518,3.615965516);(136.0518764,4.669037962);(148.9903008,0.9555041692);(158.9746516,1.18310625);(171.9824762,1.204727625);(172.9903008,4.748760397);(173.9981254,2.371435709);(175.00595,0.9448189806);(197.9981254,1.48203833);(199.00595,2.749851765);(199.9773903,1.153542467);(200.9852149,5.551119325);(215.0008641,1.433281541);(216.0086887,4.380814438)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(107.0491413,2.29894617);(119.0491413,6.05205888);(172.9903061,2.907790597);(199.0059561,19.36069019);(200.9852207,2.701343971);(217.0165208,57.3213003)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(80.96409131,3.9057815);(101.0385766,2.46943768);(119.0491413,18.26852608);(135.0440559,2.456152359);(137.0597059,19.75343872);(180.9953914,4.30500178);(199.0059561,19.2561537);(217.0165208,11.51917916)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(49.00727645,1.820640916);(51.02292652,2.448125652);(63.02292652,14.71422017);(65.03857658,5.855332612);(87.02292652,3.364687077);(89.00219107,1.786444721);(89.03857658,7.262137446);(91.01784114,6.216786205);(93.0334912,2.232314867);(101.0385766,7.782068601);(103.0542266,4.567380127);(105.0334912,5.084147193);(107.0491413,6.063654438);(119.0491413,7.749965895);(172.9903061,1.64905839);(199.0059561,1.739254991)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(119.0138529,0.6345574016);(119.0502384,1.537665575);(135.045153,5.498857098);(172.9914032,3.395850154);(196.9914032,2.919441742);(215.0019679,84.83770157)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(93.03458836,6.97331618);(119.0138529,3.089570782);(119.0502384,2.496364205);(135.045153,49.0291041);(172.9914032,5.646609168);(215.0019679,23.89549816)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00328823,3.485984275);(67.0189383,2.724882772);(93.03458836,22.03549148);(107.0502384,6.197736125);(119.0138529,19.33212083);(135.045153,28.14424638)

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 Acetylphenol sulfate