precursor metabolite

Showing entry for Methyl p-Coumaric acid

Identification

PhytoHub ID
PHUB001887
Name
Methyl p-Coumaric acid
Systematic Name
Not Available
Synonyms
  • Methyl 4-hydroxycinnamate
  • Methyl p-Coumarate
  • p-Hydroxycinnamic acid methyl ester
  • trans-p-Coumaric Acid Methyl Ester
CAS Number
3943-97-3
Average Mass
178.187
Monoisotopic Mass
178.062994182
Chemical Formula
C10H10O3
IUPAC Name
methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
InChI Key
NITWSHWHQAQBAW-QPJJXVBHSA-N
InChI Identifier
InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+
SMILES
COC(=O)\C=C\C1=CC=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.78e-01 g/l
LogS (ALOGPS)
-2.26
LogP (ALOGPS)
2.42
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
3
Polar Surface Area
46.53
Refractivity
49.80990000000001
Polarizability
18.613908279901587
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.954730133757687
pKa (strongest acidic)
9.398704446238039
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
Hydroxycinnamic acids

Taxonomy as Metabolite

Metabolite Family
(Poly)phenol metabolites
Metabolite Class
Phenolic acid metabolites
Metabolite Sub-class
Cinnamic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Cinnamic acids and derivatives
Super-class
Phenylpropanoids and polyketides
Sub-class
Hydroxycinnamic acids and derivatives
Direct Parent Name
Coumaric acid esters
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Carbonyl compounds", "Cinnamic acid esters", "Coumaric acids and derivatives", "Enoate esters", "Fatty acid esters", "Hydrocarbon derivatives", "Methyl esters", "Monocarboxylic acids and derivatives", "Organic oxides", "Styrenes"]
External Descriptor Annotations
["cinnamate ester"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Alpha,beta-unsaturated carboxylic ester", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Cinnamic acid ester", "Coumaric acid ester", "Coumaric acid or derivatives", "Enoate ester", "Fatty acid ester", "Fatty acyl", "Hydrocarbon derivative", "Methyl ester", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Styrene"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-0900000000-38509746d53ffe401e032019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-0900000000-249d4c3155f5aa2a46b82019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9800000000-68882c485edb01d74dca2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-7702b5c928d5904d712f2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-0900000000-54d5b1f7fac3334a64902019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kb-1900000000-0cb650cdbb9a38099ef32019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0900000000-e09a1f2b3061ab035ebc2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00o0-2900000000-dead0ddb643c62121be42021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00or-9300000000-218338f429e2f2ac45dd2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004j-0900000000-7a13f1a23782a37fe2912021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-e1444dee8e5bd35286222021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1900000000-e9badbc27be7b4e4c6272021-09-22View 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

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