precursor

Showing entry for Paeonol

Identification

PhytoHub ID
PHUB000626
Name
Paeonol
Systematic Name
Not Available
Synonyms
  • 2'-Hydroxy-4'-methoxyacetophenone
CAS Number
Not Available
Average Mass
166.176
Monoisotopic Mass
166.062994182
Chemical Formula
C9H10O3
IUPAC Name
1-(2-hydroxy-4-methoxyphenyl)ethan-1-one
InChI Key
UILPJVPSNHJFIK-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
SMILES
COC1=CC=C(C(C)=O)C(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.98e+00 g/l
LogS (ALOGPS)
-1.75
LogP (ALOGPS)
1.60
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
46.53
Refractivity
44.904900000000005
Polarizability
16.92514999962969
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.847337048730731
pKa (strongest acidic)
9.054082275513046
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Miscellaneous phenolic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organooxygen compounds
Super-class
Organic oxygen compounds
Sub-class
Carbonyl compounds
Direct Parent Name
Alkyl-phenylketones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acetophenones", "Alkyl aryl ethers", "Anisoles", "Aryl alkyl ketones", "Benzoyl derivatives", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Organic oxides", "Phenoxy compounds", "Vinylogous acids"]
External Descriptor Annotations
["methoxybenzene", "phenols"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Acetophenone", "Alkyl aryl ether", "Alkyl-phenylketone", "Anisole", "Aromatic homomonocyclic compound", "Aryl alkyl ketone", "Benzenoid", "Benzoyl", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Phenol", "Phenol ether", "Phenoxy compound", "Vinylogous acid"]

Spectra from Online Resources

Record IDSourceDescriptionView
GLS00134MassBankEI-B Spectrum - -, unspecifiedView Spectra
GLS00135MassBankEI-B Spectrum - -, unspecifiedView Spectra
JP000540MassBankEI-B Spectrum - -, [M]+*View Spectra
JP000542MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006335MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006336MassBankEI-B Spectrum - -, [M]+*View Spectra
JP010716MassBankEI-B Spectrum - -, [M]+*View Spectra
OUF00410MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
OUF00411MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0v4i-2900000000-e4764cf32031039d45112017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-3e957a482a54e9cd2d2c2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-a3da6add4b091c3bc9dc2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-00di-5900000000-32be561bc5ab4eca8a0e2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-01b9-0900000000-508c4c16e784425fb0ae2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-014i-0900000000-1002ce1e2e6c7666b8f12021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-475183ddb5788d8dce9d2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-8ac85a2e0d7b6703b90e2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-3906f130517481eaa76c2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-00di-2900000000-05f856ba720ee64b67fe2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-00xr-2900000000-a14e7fc11f450d2925dd2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-014i-7900000000-1706606f93ffdb90fbf22021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-014i-1900000000-72bf3951ee85cea5241b2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-cd8601c7a793881c44ad2021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-c2dda62458d2190670ad2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-11476f561b8a548618492017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-5900000000-ec6f9dbbf8d019cde3062017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-f5980f963b64c5b25faa2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-9035c9433a6a1f7ddf482017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-9400000000-4273604ebef84703d8752017-06-28View Spectrum

Food Sources

No food source information available

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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