PhytoHub: Showing entry for 3,5-Dihydroxyphenylpropanoic acid sulfate

3,5-Dihydroxyphenylpropanoic acid sulfate

Identification

PhytoHub ID

PHUB001383

Name

3,5-Dihydroxyphenylpropanoic acid sulfate

Systematic Name

sulfo 3-(3,5-dihydroxyphenyl)propanoate

Synonyms

3-(3,5-Dihydroxyphenyl)-1-propanoate sulfate
3-(3,5-Dihydroxyphenyl)-1-propanoic acid sulfuric acid
3-(3,5-Dihydroxyphenyl)-1-propanoic acid sulphuric acid
3,5-Dihydroxyphenylpropionic acid sulfate
DHPPA 3-sulfate

CAS Number

Not Available

Average Mass

262.23

Monoisotopic Mass

262.014723836

Chemical Formula

C₉H₁₀O₇S

IUPAC Name

3-[3-hydroxy-5-(sulfooxy)phenyl]propanoic acid

InChI Key

QAWYVDUSIDSFJS-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C9H10O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h3-5,10H,1-2H2,(H,11,12)(H,13,14,15)

SMILES

OC(=O)CCC1=CC(OS(O)(=O)=O)=CC(O)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: 6
Hydrogen Donors: 3
Rotatable Bond Count: 5
Polar Surface Area: 121.13000000000001
Refractivity: 55.92020000000001
Polarizability: 23.418954135907505
Formal Charge: 0
Physiological Charge: -2
pKa (strongest basic): -6.03553276976076
pKa (strongest acidic): -2.2433266750103025
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

HMDB: HMDB0061117
PubChem: 131770033

Taxonomy as Metabolite

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

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Alkenylresorcinol C19:0	Polyphenols	Alkylresorcinols	Not Available	Show Food Phytochemical
3,5-Dihydroxybenzoic acid	Miscellaneous phytochemical metabolites	Alkylresorcinol metabolites	Not Available	Show Food Phytochemical

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(165.0546206,2.467704013);(203.0008707,4.218548183);(217.0165208,5.612770282);(227.0008707,8.130393286);(245.0114354,44.83821149);(263.0220001,17.52361407)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(59.01275576,1.131553972);(73.02840582,1.536224432);(80.96409131,2.823008995);(117.0334912,0.9750270734);(119.0491413,1.566987086);(121.0647913,1.123403576);(123.0440559,3.108308045);(135.0440559,2.180494439);(137.0597059,6.160481088);(147.0440559,1.433710335);(165.0546206,14.74771361);(183.0651853,5.103671472);(188.9852207,1.245165703);(199.0059561,2.607276231);(203.0008707,3.601638695);(217.0165208,7.289256613);(227.0008707,6.673549499);(245.0114354,12.99576093);(263.0220001,3.942540252)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.02292652,2.109614184);(39.02292652,1.864608836);(41.00219107,0.9184879282);(43.01784114,1.144890181);(53.03857658,1.242450097);(59.01275576,1.689794873);(65.03857658,1.364950406);(67.01784114,0.9026503976);(68.99710569,2.274795909);(71.01275576,0.8823853216);(81.0334912,2.655529126);(95.01275576,1.465989929);(107.0491413,12.1575531);(109.0647913,1.204458518);(111.0440559,0.8522433062);(117.0334912,5.564598853);(119.0127558,0.8613163967);(119.0491413,7.963423049);(121.0647913,3.002620599);(123.0440559,1.892113491);(133.0284058,1.921446521);(135.0440559,2.789420762);(137.0597059,1.520935869);(145.0284058,1.723672705);(149.0597059,1.172781191);(160.9903061,1.576826085);(165.0546206,1.071678297);(188.9852207,1.712372851);(199.0059561,1.610870097);(203.0008707,3.272806159);(217.0165208,1.73814019)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(59.01385292,1.520778229);(163.0400677,2.200948683);(181.0506323,3.360645399);(217.017618,9.054568749);(242.9968825,16.23587686);(261.0074472,56.40471859)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(59.01385292,3.649015128);(96.96010309,1.485062273);(133.029503,1.440434146);(135.045153,5.320205828);(137.0608031,4.665937016);(139.0400677,1.405998289);(163.0400677,12.67592304);(177.0193322,2.203388831);(179.0349823,2.836019139);(181.0506323,18.42395098);(217.017618,5.226083079);(242.9968825,10.05714355);(261.0074472,10.91314191)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00328823,5.058803556);(44.99820285,2.786600226);(59.01385292,6.982210529);(64.97027385,2.223158202);(80.96518847,10.49796673);(82.98083854,1.767107899);(133.029503,1.871007168);(135.045153,7.757831335);(137.0608031,7.67382171);(139.0400677,1.686266855);(153.0557177,4.60326532);(163.0400677,18.79526262);(181.0506323,5.81996612);(215.0019679,1.534196111);(242.9968825,1.651346893)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Alkenylresorcinol C19:0	Barley	Cereals and cereal products	Publications	Show
Alkenylresorcinol C19:0	Common wheat	Cereals and cereal products	Publications	Show
Alkenylresorcinol C19:0	Rye	Cereals and cereal products	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Alkenylresorcinol C19:0		3,5-Dihydroxyphenylpropanoic acid sulfate	human	urine	host metabolism	Not Available	Not Available	Not Available	C₉H₁₀O₇S	262.014723836		Publications
	3,5-Dihydroxybenzoic acid		3,5-Dihydroxyphenylpropanoic acid sulfate	human	urine	host metabolism	Not Available	Not Available	Not Available	C₉H₁₀O₇S	262.014723836		Publications

Inter-Individual Variations in Metabolism

Food Phytochemical	Metabolite	Effect	Value
3,5-Dihydroxybenzoic acid	3,5-Dihydroxyphenylpropanoic acid sulfate	Age	No effect	Publications
3,5-Dihydroxybenzoic acid	3,5-Dihydroxyphenylpropanoic acid sulfate	Bmi	No effect	Publications
3,5-Dihydroxybenzoic acid	3,5-Dihydroxyphenylpropanoic acid sulfate	Sex	No effect	Publications

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Showing entry for 3,5-Dihydroxyphenylpropanoic acid sulfate