metabolite

Showing entry for 3-(3'-Methoxyphenyl)propionic acid

Identification

PhytoHub ID
PHUB001589
Name
3-(3'-Methoxyphenyl)propionic acid
Systematic Name
3-(3'-methoxyphenyl)propanoic acid
Synonyms
  • 3-(3-methoxyphenyl)propanoic acid
  • 3-(3-methoxyphenyl)propionic acid
  • 3-Methoxy-dihydrocinnamic acid
CAS Number
1798-09-0
Average Mass
180.203
Monoisotopic Mass
180.078644246
Chemical Formula
C10H12O3
IUPAC Name
3-(3-methoxyphenyl)propanoic acid
InChI Key
BJJQJLOZWBZEGA-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
SMILES
COC1=CC=CC(CCC(O)=O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.98e-01 g/l
LogS (ALOGPS)
-2.41
LogP (ALOGPS)
1.86
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
4
Polar Surface Area
46.53
Refractivity
48.42980000000001
Polarizability
18.911197542783277
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.825837474047496
pKa (strongest acidic)
4.310275000788079
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
Phenylpropanoic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenylpropanoic acids
Super-class
Phenylpropanoids and polyketides
Sub-class
Not Available
Direct Parent Name
Phenylpropanoic acids
Alternative Parent Names
["Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds"]
External Descriptor Annotations
Not Available
Substituent Names
["3-phenylpropanoic-acid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-03dr-0900000000-1792caed7f89fb59e29b2012-07-25View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0079-0900000000-f26d185570d3cbe3896e2012-07-25View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-05fr-3900000000-5cfcdb647a5d8305f8662012-07-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-aaad58a613303808fa412017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q0-0900000000-9fd995f68c30243fd1a82017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0lkc-9500000000-495b2e7dd7786e1d1bd52017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-cd169f8b798180e5e97d2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-0900000000-2d10d0edee455bf057722017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-7900000000-b36142331b9ccf9d0e112017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0229-0900000000-d6d0e69c9a3162f303df2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-059i-1900000000-d152d7eb896f544aaa0f2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9600000000-41a819e7983bc3fa1fad2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-d23ed4e2f716c068bd112021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ar0-4900000000-347b147b92de704a01cd2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0900000000-972f865a96261dcb891a2021-09-25View 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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