metabolite

Showing entry for 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

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 Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-d7d78c2420ea52111b102021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-3940000000-3eeed2114c5cfcb7e7d32021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-059f-7900000000-9cee3cd0cae225459a022021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0890000000-6b0c7d3147896e8130db2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ko-2900000000-954522bf78ba74badc5e2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-7900000000-e855415cc3377520bb932021-09-24View Spectrum

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

Back