PhytoHub: Showing entry for 3,5-dihydroxycinnamic sulfate

3,5-dihydroxycinnamic sulfate

Identification

PhytoHub ID

PHUB002909

Name

3,5-dihydroxycinnamic sulfate

Systematic Name

(E)-3-(3-hydroxy-5-sulfooxyphenyl)prop-2-enoic acid

Synonyms

Not Available

CAS Number

Not Available

Average Mass

260.22

Monoisotopic Mass

259.99907376

Chemical Formula

C₉H₈O₇S

IUPAC Name

(2E)-3-[3-hydroxy-5-(sulfooxy)phenyl]prop-2-enoic acid

InChI Key

KTPBHOMURDURSV-OWOJBTEDSA-N

InChI Identifier

InChI=1S/C9H8O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b2-1+

SMILES

C1=C(C=C(C=C1O)OS(=O)(=O)O)C=CC(=O)O

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: 4
Polar Surface Area: 121.13
Refractivity: 57.013500000000015
Polarizability: 22.40568588582872
Formal Charge: 0
Physiological Charge: -2
pKa (strongest basic): -6.043202307709446
pKa (strongest acidic): -2.3083622678345086
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: https://pubchem.ncbi.nlm.nih.gov/compound/156960869

Taxonomy as Metabolite

Family: (Poly)phenol metabolites
Class: Phenolic acid metabolites
Sub-class: Cinnamic acids

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(43.98927962,0.993406691);(44.99710422,3.293077928);(80.96408832,1.367451551);(109.0284026,1.590333418);(119.0491377,1.014031617);(132.020578,0.7701164606);(133.0284026,2.438117099);(134.0362272,1.462616604);(135.0440518,3.061364407);(136.0518764,1.139762831);(161.0233167,1.488437614);(162.0311413,2.424107788);(163.0389659,1.938671123);(164.0467905,1.685950351);(178.0260554,1.364492384);(179.03388,2.6935188);(180.0417046,4.142647581);(187.9773903,0.8501045618);(188.9852149,0.8109385551);(189.9930395,0.8993644803);(211.9773903,1.345013817);(212.9852149,1.466183084);(213.9930395,3.73740062);(215.0008641,2.654056753);(215.9723044,1.033817913);(216.0086887,2.937580586);(232.0036028,0.7947843486);(241.9879536,4.523895356);(242.9957782,3.508245532);(258.9906923,1.657958909);(259.9985169,4.453351275)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(215.00197,100.0);(215.00197,100.0);(215.00197,100.0);(215.00197,100.0);(215.00197,100.0);(215.00197,100.0);(215.00197,100.0);(258.9918,74.1);(258.9918,74.1);(258.9918,74.1);(258.9918,74.1);(258.9918,74.1);(258.9918,74.1);(258.9918,74.1)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(96.9601,100.0);(215.00197,16.56);(215.00197,16.56);(215.00197,16.56);(215.00197,16.56);(215.00197,16.56);(215.00197,16.56);(215.00197,16.56)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(65.03967,18.54);(80.96519,97.87);(93.03459,24.04);(93.03459,24.04);(96.9601,100.0);(133.0295,42.76);(148.95502,30.68);(172.9914,30.33);(172.9914,30.33);(212.98632,46.5);(212.98632,46.5);(212.98632,46.5);(212.98632,46.5);(212.98632,46.5);(215.00197,28.64);(215.00197,28.64);(215.00197,28.64);(215.00197,28.64);(215.00197,28.64);(215.00197,28.64);(215.00197,28.64)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(163.03897,20.45);(163.03897,20.45);(163.03897,20.45);(163.03897,20.45);(242.99579,100.0);(242.99579,100.0);(242.99579,100.0);(242.99579,100.0);(242.99579,100.0);(242.99579,100.0);(242.99579,100.0);(242.99579,100.0);(242.99579,100.0);(261.00635,12.07);(261.00635,12.07);(261.00635,12.07);(261.00635,12.07);(261.00635,12.07);(261.00635,12.07)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(119.04914,9.81);(133.02841,16.44);(133.02841,16.44);(135.04406,38.51);(135.04406,38.51);(147.04406,15.04);(147.04406,15.04);(161.02332,20.95);(163.03897,100.0);(163.03897,100.0);(163.03897,100.0);(163.03897,100.0);(215.00087,32.24);(215.00087,32.24);(215.00087,32.24);(215.00087,32.24);(215.00087,32.24);(224.98522,12.72);(242.99579,39.84);(242.99579,39.84);(242.99579,39.84);(242.99579,39.84);(242.99579,39.84);(242.99579,39.84);(242.99579,39.84);(242.99579,39.84);(242.99579,39.84)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(55.01784,21.06);(65.03858,37.29);(80.96409,20.23);(91.01784,19.5);(91.01784,19.5);(93.03349,34.18);(93.03349,34.18);(93.03349,34.18);(95.01276,25.71);(95.04914,14.51);(95.04914,14.51);(95.04914,14.51);(95.04914,14.51);(107.04914,22.76);(109.02841,14.79);(117.03349,74.04);(119.01276,18.81);(119.01276,18.81);(119.01276,18.81);(119.04914,100.0);(121.02841,30.69);(121.02841,30.69);(121.02841,30.69);(121.02841,30.69);(123.04406,14.02);(123.04406,14.02);(123.04406,14.02);(123.04406,14.02);(133.02841,15.1);(133.02841,15.1);(135.04406,77.19);(135.04406,77.19);(145.02841,39.33);(147.04406,46.03);(147.04406,46.03);(163.03897,70.94);(163.03897,70.94);(163.03897,70.94);(163.03897,70.94);(199.00596,15.26);(242.99579,17.11);(242.99579,17.11);(242.99579,17.11);(242.99579,17.11);(242.99579,17.11);(242.99579,17.11);(242.99579,17.11);(242.99579,17.11);(242.99579,17.11)

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 3,5-dihydroxycinnamic sulfate