metabolite

Showing entry for 2-Hydroxy-N-(2-hydroxyphenyl)acetamide

Identification

PhytoHub ID
PHUB002296
Name
2-Hydroxy-N-(2-hydroxyphenyl)acetamide
Systematic Name
2-hydroxy-N-(2-hydroxyphenyl)acetamide
Synonyms
  • HHPAA
CAS Number
78958-15-3
Average Mass
167.164
Monoisotopic Mass
167.058243154
Chemical Formula
C8H9NO3
IUPAC Name
2-hydroxy-N-(2-hydroxyphenyl)ethanimidic acid
InChI Key
OYHOCUAXXOWENX-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H9NO3/c10-5-8(12)9-6-3-1-2-4-7(6)11/h1-4,10-11H,5H2,(H,9,12)
SMILES
OCC(O)=NC1=CC=CC=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.19e+00 g/l
LogS (ALOGPS)
-1.88
LogP (ALOGPS)
0.00
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
2
Polar Surface Area
73.05000000000001
Refractivity
45.359199999999994
Polarizability
16.398627105910116
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-0.9287233955783555
pKa (strongest acidic)
3.42066528657257
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
N-containing compound metabolites
Class
Miscellaneous N-containing compound metabolites
Sub-class
Hydroxamic acid metabolites

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Anilides
Direct Parent Name
Anilides
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Carbonyl compounds", "Hydrocarbon derivatives", "N-arylamides", "Organic oxides", "Primary alcohols", "Secondary carboxylic acid amides"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alcohol", "Anilide", "Aromatic homomonocyclic compound", "Carbonyl group", "Carboxamide group", "Carboxylic acid derivative", "Hydrocarbon derivative", "N-arylamide", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Phenol", "Primary alcohol", "Secondary carboxylic acid amide"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-f04e075705782038c9af2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ldi-3900000000-f822b2d7957746cd9b932019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06si-9200000000-1dd62b4e69f4580733ae2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-67419f648e415323a1c82019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-0900000000-2e29a5fd5b28e33dbce92019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9800000000-f0be8320d96ca91d11842019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-258c0bf9c6647cf961f72021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2900000000-c6b58521f15d439b8f882021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9200000000-1c01cd96639040040e712021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05mk-0900000000-1f90077a6d4a403f04292021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-2900000000-03d654a82e54120aef562021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-7900000000-05048effb426c439f6ba2021-09-23View 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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