precursor

Showing entry for Methoxyphenylacetic acid

Identification

PhytoHub ID
PHUB000624
Name
Methoxyphenylacetic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
166.176
Monoisotopic Mass
166.062994182
Chemical Formula
C9H10O3
IUPAC Name
2-methoxy-2-phenylacetic acid
InChI Key
DIWVBIXQCNRCFE-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O3/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,11)
SMILES
COC(C(O)=O)C1=CC=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.06e+01 g/l
LogS (ALOGPS)
-1.20
LogP (ALOGPS)
0.77
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
3
Polar Surface Area
46.53
Refractivity
43.45500000000001
Polarizability
16.61585749070872
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.225182669327596
pKa (strongest acidic)
3.861250005322003
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

Spectra from Online Resources

Record IDSourceDescriptionView
JP000540MassBankEI-B Spectrum - -, [M]+*View Spectra
JP000542MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006335MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

Food Sources

NameGroup
Olive, blackFruit, Drupes PublicationsShow

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