metabolite

Showing entry for 2-hydroxy-3-(4'-hydroxyphenyl)propanoic acid

Identification

PhytoHub ID
PHUB001983
Name
2-hydroxy-3-(4'-hydroxyphenyl)propanoic acid
Systematic Name
2-hydroxy-3-(4'-hydroxyphenyl)propanoic acid
Synonyms
  • 2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
  • 2-hydroxy-3-(4-hydroxyphenyl)propionic acid
  • 3-(4-hydroxyphenyl)-2-hydroxypropanoic acid
  • 3-(4-hydroxyphenyl)lactic acid
  • 3-(4'-hydroxyphenyl)-2-hydroxypropanoic acid
  • 3-(4'-hydroxyphenyl)-2-hydroxypropionic acid
  • 3-(4'-hydroxyphenyl)lactic acid
CAS Number
306-23-0
Average Mass
182.175
Monoisotopic Mass
182.057908802
Chemical Formula
C9H10O4
IUPAC Name
2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
InChI Key
JVGVDSSUAVXRDY-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)
SMILES
OC(CC1=CC=C(O)C=C1)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.79e+00 g/l
LogS (ALOGPS)
-1.58
LogP (ALOGPS)
0.87
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
3
Polar Surface Area
77.76
Refractivity
45.4397
Polarizability
17.527756442189705
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.8298154633716117
pKa (strongest acidic)
3.5839647995095922
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
Phenolic acid metabolites
Sub-class
Phenylpropanoic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenylpropanoic acids
Super-class
Phenylpropanoids and polyketides
Sub-class
Not Available
Direct Parent Name
Phenylpropanoic acids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Alpha hydroxy acids and derivatives", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Secondary alcohols"]
External Descriptor Annotations
["2-hydroxy carboxylic acid", "phenols"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "3-phenylpropanoic-acid", "Alcohol", "Alpha-hydroxy acid", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Hydroxy acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Secondary alcohol"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-00li-2900000000-ea59f9dcf58b55bec6ca2012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-054n-9300000000-5b39aa5183630ccd7f4d2012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0k92-9200000000-c698fdbe1eefac6e9eab2012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negativesplash10-01qi-0900000000-640a5a477752571a14432012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-IT , negativesplash10-03di-0900000000-45b5f23bae1a9641fb0b2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-01qi-0900000000-640a5a477752571a14432017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - , negativesplash10-03ei-0900000000-d89828d3625adabd215b2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-00ou-9000000000-60dd6237cac5c79c75082021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-00ri-2900000000-69365cb4d9937f6a96e02021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-00li-1900000000-03a7d2e8f219eba66eee2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-029i-0900000000-fd70bef080a1a354df5a2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0006-9400000000-65da3c598368dbad66cd2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-052b-9100000000-6ad54b488ac0183ff4bf2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0002-9400000000-af41107b1e7be38f765c2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-023a994f4d18e32123cd2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-001i-5900000000-8fcf87adaaae828f3aae2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-00ri-2900000000-ed974245d122fcbc31c02021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-03ei-1900000000-fd1d5ff4f32cdcdf0a382021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-00ec-9400000000-9b26dc9e6bb4e1a72cfb2021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05o9-0900000000-a343595d5c411e940c252016-09-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ap0-0900000000-1f777ab6b9486c1813552016-09-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9800000000-db82c9bf8afdb32af6de2016-09-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-2900000000-3e1a7023e9214816e8a52016-09-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-2900000000-c05e995d8c57a180bae72016-09-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mx-9800000000-729b43ad9499a14c2d012016-09-12View 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

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