metabolite

Showing entry for 4ʹ-methoxyhippuric acid

Identification

PhytoHub ID
PHUB001990
Name
4ʹ-methoxyhippuric acid
Systematic Name
4ʹ-methoxyhippuric acid
Synonyms
  • 2-(4-ethoxybenzamido)acetic acid
  • 4-methoxyhippuric acid
  • N-(4-methoxybenzoyl)glycine
CAS Number
Not Available
Average Mass
209.201
Monoisotopic Mass
209.068807838
Chemical Formula
C10H11NO4
IUPAC Name
2-[(4-methoxyphenyl)formamido]acetic acid
InChI Key
SIEIOUWSTGWJGE-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H11NO4/c1-15-8-4-2-7(3-5-8)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
SMILES
COC1=CC=C(C=C1)C(=O)NCC(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.24e+00 g/l
LogS (ALOGPS)
-2.23
LogP (ALOGPS)
0.49
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
4
Polar Surface Area
75.63
Refractivity
52.5809
Polarizability
20.633150616780217
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-1.1762786679703232
pKa (strongest acidic)
3.12771233241685
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
Benzoic and hippuric acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Benzoic acids and derivatives
Direct Parent Name
Hippuric acids
Alternative Parent Names
["Alkyl aryl ethers", "Anisoles", "Benzoyl derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Monocarboxylic acids and derivatives", "N-acyl-alpha amino acids", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Phenoxy compounds", "Secondary carboxylic acid amides"]
External Descriptor Annotations
Not Available
Substituent Names
["Alkyl aryl ether", "Alpha-amino acid or derivatives", "Anisole", "Aromatic homomonocyclic compound", "Benzoyl", "Carbonyl group", "Carboxamide group", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Hippuric acid", "Hydrocarbon derivative", "Methoxybenzene", "Monocarboxylic acid or derivatives", "N-acyl-alpha amino acid or derivatives", "N-acyl-alpha-amino acid", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenol ether", "Phenoxy compound", "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, Positivesplash10-03dr-0960000000-f67e1ef5a21f81032daf2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06ri-2910000000-ba330cf45c039c2ef9122019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-9600000000-d04e0922aaab4784def72019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0390000000-49c6ecb0b481d827bf1b2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1960000000-144121e13f02ec9a721e2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fu-9200000000-96a5c2a2bf6aed8de8712019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-0910000000-a20c47a41da5a1b91d092021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-3c8170729ba67dbe2d622021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-055g-8900000000-9f712e95e495167090282021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-e2c55d4c3e1662d97ea22021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-01406918d97be505117a2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-8900000000-3465e4db2da941daca612021-09-22View 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

Back