metabolite

Showing entry for 3',4'-Dimethoxyphenylpropanoic acid

Identification

PhytoHub ID
PHUB002451
Name
3',4'-Dimethoxyphenylpropanoic acid
Systematic Name
3',4'-Dimethoxyphenylpropanoic acid
Synonyms
  • Dihydrodimethoxycinnamic acid
CAS Number
Not Available
Average Mass
210.229
Monoisotopic Mass
210.089208931
Chemical Formula
C11H14O4
IUPAC Name
3-(3,4-dimethoxyphenyl)propanoic acid
InChI Key
LHHKQWQTBCTDQM-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)
SMILES
COC1=C(OC)C=C(CCC(O)=O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.82e-01 g/l
LogS (ALOGPS)
-2.49
LogP (ALOGPS)
1.84
Hydrogen Acceptors
4
Hydrogen Donors
1
Rotatable Bond Count
5
Polar Surface Area
55.760000000000005
Refractivity
54.89300000000001
Polarizability
21.93518273200865
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.592337728059554
pKa (strongest acidic)
4.05127548403869
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

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Coffee Chlorogenic acidsPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-0970000000-e062611a2a7f1195103f2017-07-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02tc-0910000000-fa31faf1f834cb8ff1182017-07-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uea-4900000000-95472344c4b230ed88b42017-07-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0290000000-7034dc05253f99bd3b102017-07-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0950000000-0f5db542f91e85f189d12017-07-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06r5-1900000000-6f228fb058cc70680ea82017-07-26View 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

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Coffee Chlorogenic acids 3',4'-Dimethoxyphenylpropanoic acidhumanplasmahost-gut microbiota co-metabolite5h-8hNot AvailableNot AvailableC11H14O4210.089208931 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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