PhytoHub: Showing entry for 5-(3',5'-dihydroxyphenyl)valeric acid

5-(3',5'-dihydroxyphenyl)valeric acid

Identification

PhytoHub ID

PHUB001994

Name

5-(3',5'-dihydroxyphenyl)valeric acid

Systematic Name

Not Available

Synonyms

5-(3,5-dihydroxyphenyl)valeric acid

CAS Number

74356-41-5

Average Mass

210.229

Monoisotopic Mass

210.089208931

Chemical Formula

C₁₁H₁₄O₄

IUPAC Name

5-(3,5-dihydroxyphenyl)pentanoic acid

InChI Key

QHXNJIMVPAFCPR-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C11H14O4/c12-9-5-8(6-10(13)7-9)3-1-2-4-11(14)15/h5-7,12-13H,1-4H2,(H,14,15)

SMILES

OC(=O)CCCCC1=CC(O)=CC(O)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 7.26e-01 g/l
LogS (ALOGPS): -2.46
LogP (ALOGPS): 1.78
Hydrogen Acceptors: 4
Hydrogen Donors: 3
Rotatable Bond Count: 5
Polar Surface Area: 77.76
Refractivity: 55.1304
Polarizability: 22.006240898740636
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -5.665058856205951
pKa (strongest acidic): 4.118382175200911
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: (Poly)phenol metabolites
Class: Flavonoid metabolites
Sub-class: Phenylvalerolactones and phenylvaleric acids

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Phenols
Super-class: Benzenoids
Sub-class: Benzenediols
Direct Parent Name: Resorcinols
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Hydroxy fatty acids", "Medium-chain fatty acids", "Monocarboxylic acids and derivatives", "Organic oxides"]
External Descriptor Annotations: Not Available
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Fatty acid", "Fatty acyl", "Hydrocarbon derivative", "Hydroxy fatty acid", "Medium-chain fatty acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Resorcinol"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,1.483117135);(27.02292522,3.148997312);(41.03857442,1.123400927);(43.98927962,1.098471009);(44.99710422,4.059820311);(58.00492882,1.133427598);(59.01275342,1.321682943);(60.02057802,1.085429393);(71.01275342,1.628365484);(72.02057802,1.293976019);(73.02840262,2.186937092);(87.04405182,1.554346726);(110.0362272,1.057621037);(122.0362272,2.099293604);(123.0440518,13.33810616);(124.0474536,1.069147659);(124.0518764,1.415954039);(135.0440518,5.025703255);(136.0518764,2.862214835);(137.059701,5.453592901);(138.0675256,0.9720604788);(139.0753502,1.096221886);(149.059701,3.575448709);(150.0675256,1.550440213);(151.0753502,2.879965809);(163.0753502,1.631676263);(164.0831748,1.742515565);(165.0909994,3.300181758);(166.098824,1.283958379);(192.0780889,1.890748077);(210.0886522,2.067411098)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(209.08193,100.0);(209.08193,100.0);(209.08193,100.0);(209.08193,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(41.00329,13.47);(59.01385,57.53);(123.04515,26.06);(123.04515,26.06);(123.04515,26.06);(123.04515,26.06);(123.04515,26.06);(133.0295,12.41);(133.0295,12.41);(133.0295,12.41);(133.0295,12.41);(135.04515,21.58);(135.04515,21.58);(135.04515,21.58);(135.04515,21.58);(135.04515,21.58);(137.0608,42.46);(137.0608,42.46);(137.0608,42.46);(137.0608,42.46);(137.0608,42.46);(165.0921,50.22);(165.0921,50.22);(165.0921,50.22);(191.07137,28.3);(191.07137,28.3);(209.08193,100.0);(209.08193,100.0);(209.08193,100.0);(209.08193,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,100.0);(43.01894,11.16);(55.01894,11.8);(59.01385,10.34);(65.00329,26.26);(65.03967,21.58);(67.01894,15.17);(68.9982,13.34);(68.9982,13.34);(91.01894,19.64);(91.01894,19.64);(93.03459,22.52);(93.03459,22.52);(107.05024,20.9);(109.0295,26.08);(109.0295,26.08);(109.0295,26.08);(109.06589,36.36);(119.05024,17.21);(123.04515,88.04);(123.04515,88.04);(123.04515,88.04);(123.04515,88.04);(123.04515,88.04);(133.0295,24.68);(133.0295,24.68);(133.0295,24.68);(133.0295,24.68);(135.04515,26.99);(135.04515,26.99);(135.04515,26.99);(135.04515,26.99);(135.04515,26.99);(137.0608,52.38);(137.0608,52.38);(137.0608,52.38);(137.0608,52.38);(137.0608,52.38)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(121.06479,4.93);(121.06479,4.93);(121.06479,4.93);(123.04406,8.04);(123.04406,8.04);(123.04406,8.04);(123.04406,8.04);(123.04406,8.04);(139.07536,8.23);(139.07536,8.23);(139.07536,8.23);(139.07536,8.23);(139.07536,8.23);(151.07536,32.97);(151.07536,32.97);(151.07536,32.97);(151.07536,32.97);(193.08592,34.81);(193.08592,34.81);(193.08592,34.81);(193.08592,34.81);(193.08592,34.81);(193.08592,34.81);(193.08592,34.81);(211.09649,100.0);(211.09649,100.0);(211.09649,100.0);(211.09649,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(41.03858,81.62);(55.05423,48.96);(55.05423,48.96);(69.03349,48.18);(81.03349,23.47);(81.03349,23.47);(81.03349,23.47);(83.04914,24.93);(83.04914,24.93);(83.04914,24.93);(107.04914,67.01);(107.04914,67.01);(107.04914,67.01);(111.04406,56.15);(111.04406,56.15);(111.04406,56.15);(111.04406,56.15);(117.03349,35.0);(121.06479,23.1);(121.06479,23.1);(121.06479,23.1);(123.04406,71.44);(123.04406,71.44);(123.04406,71.44);(123.04406,71.44);(123.04406,71.44);(123.08044,23.83);(123.08044,23.83);(123.08044,23.83);(125.05971,51.31);(125.05971,51.31);(125.05971,51.31);(125.05971,51.31);(125.05971,51.31);(133.02841,34.38);(135.04406,68.41);(135.04406,68.41);(135.04406,68.41);(135.04406,68.41);(135.04406,68.41);(137.05971,51.31);(137.05971,51.31);(137.05971,51.31);(137.05971,51.31);(145.06479,22.47);(147.08044,24.69);(149.05971,43.49);(149.05971,43.49);(149.05971,43.49);(149.05971,43.49);(151.07536,90.28);(151.07536,90.28);(151.07536,90.28);(151.07536,90.28);(163.07536,43.21);(163.07536,43.21);(163.07536,43.21);(163.07536,43.21);(165.09101,97.25);(165.09101,97.25);(165.09101,97.25);(165.09101,97.25);(175.07536,35.49);(175.07536,35.49);(175.07536,35.49);(193.08592,100.0);(193.08592,100.0);(193.08592,100.0);(193.08592,100.0);(193.08592,100.0);(193.08592,100.0);(193.08592,100.0);(211.09649,33.52);(211.09649,33.52);(211.09649,33.52);(211.09649,33.52)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,34.63);(41.03858,28.16);(55.05423,100.0);(55.05423,100.0);(57.03349,17.83);(57.03349,17.83);(67.05423,12.25);(67.05423,12.25);(77.03858,39.4);(79.05423,13.17);(79.05423,13.17);(81.03349,43.27);(81.03349,43.27);(81.03349,43.27);(81.06988,34.8);(81.06988,34.8);(91.05423,22.78);(95.04914,19.75);(97.06479,16.14);(97.06479,16.14);(107.04914,81.95);(107.04914,81.95);(107.04914,81.95);(109.06479,15.28);(109.06479,15.28);(113.05971,23.92);(113.05971,23.92);(113.05971,23.92);(113.05971,23.92);(117.03349,17.53);(119.04914,11.35);(121.06479,18.34);(121.06479,18.34);(121.06479,18.34);(123.04406,73.27);(123.04406,73.27);(123.04406,73.27);(123.04406,73.27);(123.04406,73.27);(123.08044,16.11);(123.08044,16.11);(123.08044,16.11);(125.05971,30.27);(125.05971,30.27);(125.05971,30.27);(125.05971,30.27);(125.05971,30.27);(127.07536,14.14);(127.07536,14.14);(127.07536,14.14);(127.07536,14.14);(127.07536,14.14);(131.04914,13.38);(137.05971,41.56);(137.05971,41.56);(137.05971,41.56);(137.05971,41.56);(139.07536,31.74);(139.07536,31.74);(139.07536,31.74);(139.07536,31.74);(139.07536,31.74);(145.06479,21.9);(147.08044,17.44);(163.07536,11.54);(163.07536,11.54);(163.07536,11.54);(163.07536,11.54);(175.07536,13.75);(175.07536,13.75);(175.07536,13.75);(193.08592,11.67);(193.08592,11.67);(193.08592,11.67);(193.08592,11.67);(193.08592,11.67);(193.08592,11.67);(193.08592,11.67)

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 5-(3',5'-dihydroxyphenyl)valeric acid