precursor

Showing entry for Coumaroyl tyrosine (p-)

Identification

PhytoHub ID
PHUB000597
Name
Coumaroyl tyrosine (p-)
Systematic Name
Not Available
Synonyms
  • trans-Dideoxyclovamide
CAS Number
Not Available
Average Mass
327.336
Monoisotopic Mass
327.110672651
Chemical Formula
C18H17NO5
IUPAC Name
3-(4-hydroxyphenyl)-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]propanoic acid
InChI Key
LEEDEKWKJVUWGA-BJMVGYQFSA-N
InChI Identifier
InChI=1S/C18H17NO5/c20-14-6-1-12(2-7-14)5-10-17(22)19-16(18(23)24)11-13-3-8-15(21)9-4-13/h1-10,16,20-21H,11H2,(H,19,22)(H,23,24)/b10-5+
SMILES
OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)\C=C\C1=CC=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.43e-02 g/l
LogS (ALOGPS)
-4.13
LogP (ALOGPS)
2.35
Hydrogen Acceptors
5
Hydrogen Donors
4
Rotatable Bond Count
6
Polar Surface Area
106.86
Refractivity
88.9381
Polarizability
33.60764153678704
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-0.6926163686548569
pKa (strongest acidic)
3.6323825558986464
Number of Rings
2
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

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
CocoaCocoa and cocoa products PublicationsShow
Cocoa beanCocoa and cocoa products 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

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