PhytoHub: Showing entry for N-Caffeoyl-3-O-hydroxytyrosine

N-Caffeoyl-3-O-hydroxytyrosine

Identification

PhytoHub ID

PHUB002568

Name

N-Caffeoyl-3-O-hydroxytyrosine

Systematic Name

Not Available

Synonyms

2-Amino-3-(3,4-dihydroxyphenyl)propanoic acid; (S)-form, N-(3,4-Dihydroxy-E-cinnamoyl)
Clovamide
trans-Clovamide

CAS Number

53755-02-5

Average Mass

359.334

Monoisotopic Mass

359.100501891

Chemical Formula

C₁₈H₁₇NO₇

IUPAC Name

Not Available

InChI Key

GPZFXSWMDFBRGS-UXONFWTHSA-N

InChI Identifier

InChI=1S/C18H17NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,24)(H,25,26)/b6-3+/t12-/m0/s1

SMILES

 	OC(=O)[C@@H](NC(=O)/C=C/C1=CC(O)=C(O)C=C1)CC2=CC(O)=C(O)C=C2

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 8.15e-02 g/l
LogS (ALOGPS): -3.64
LogP (ALOGPS): 2.02
Hydrogen Acceptors: Not Available
Hydrogen Donors: Not Available
Rotatable Bond Count: Not Available
Polar Surface Area: Not Available
Refractivity: Not Available
Polarizability: Not Available
Formal Charge: Not Available
Physiological Charge: Not Available
pKa (strongest basic): Not Available
pKa (strongest acidic): Not Available
Number of Rings: Not Available
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Food Phytochemical

Family: Not Available
Class: Not Available
Sub-class: Not Available

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

	Name	Group
	Cocoa	Cocoa and cocoa products	Publications	Show
	Cocoa bean	Cocoa and cocoa products	Publications	Show

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

Showing entry for N-Caffeoyl-3-O-hydroxytyrosine