metabolite

Showing entry for 3-hydroxymandelic acid

Identification

PhytoHub ID
PHUB001981
Name
3-hydroxymandelic acid
Systematic Name
2-hydroxy-2-(3'-hydroxyphenyl)acetic acid
Synonyms
  • (3-hydroxyphenyl)-2-hydroxyacetic acid
  • (3-hydroxyphenyl)-2-hydroxyethanoic acid
  • (3'-hydroxyphenyl)-2-hydroxyacetic acid
  • 2-hydroxy-2-(3-hydroxyphenyl)acetic acid
  • 2-hydroxy-2-(3-hydroxyphenyl)ethanoic acid
CAS Number
17119-15-2
Average Mass
168.148
Monoisotopic Mass
168.042258738
Chemical Formula
C8H8O4
IUPAC Name
2-hydroxy-2-(3-hydroxyphenyl)acetic acid
InChI Key
OLSDAJRAVOVKLG-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
SMILES
OC(C(O)=O)C1=CC(O)=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.05e+01 g/l
LogS (ALOGPS)
-1.20
LogP (ALOGPS)
0.89
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
2
Polar Surface Area
77.75999999999999
Refractivity
40.6847
Polarizability
15.549898712046303
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.132531240571597
pKa (strongest acidic)
3.303530000093164
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
Phenylacetic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenols
Super-class
Benzenoids
Sub-class
1-hydroxy-4-unsubstituted benzenoids
Direct Parent Name
1-hydroxy-4-unsubstituted benzenoids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Alpha hydroxy acids and derivatives", "Aromatic alcohols", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Secondary alcohols"]
External Descriptor Annotations
["2-hydroxy monocarboxylic acid", "phenols"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alcohol", "Alpha-hydroxy acid", "Aromatic alcohol", "Aromatic homomonocyclic compound", "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", "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, Negative (Annotated)splash10-00di-0900000000-10beec4c3472d3afb28c2012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)splash10-00di-0900000000-5a6c0f2c681a7da489f02012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)splash10-00dl-9800000000-49e33a7a57260ed160a52012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negativesplash10-00di-0900000000-72199f89fe731fcb25d02012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-00di-0900000000-72199f89fe731fcb25d02017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-09041ce83fd7828817c22021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-c7391a6d5d26c34d6ff12021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-006x-9800000000-ac2ed19d66c39053866d2021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0v4i-0900000000-33388d527863717e6b522017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-d7968efcab4fad804ea02017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0592-9500000000-c87d3eeded18820fc89e2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01b9-0900000000-78dab78100ab6d939f862017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00r7-4900000000-953e2a0259bd8f0d8e1a2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-360650692ca61f88e3552017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-d80ec9d424fdb79051802021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-6900000000-e627c37fec0d676dca1a2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9000000000-a4dc421433c86804a2282021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01b9-0900000000-24344bf18e403a55dd052021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-7900000000-031a2963cd0c05ff534f2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-87934a19509c4f25a0792021-09-25View 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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