PhytoHub: Showing entry for 3,4-DHPEA-EDA

3,4-DHPEA-EDA

Identification

PhytoHub ID

PHUB001700

Name

3,4-DHPEA-EDA

Systematic Name

Not Available

Synonyms

3,4-DHPEA-Elenolic acid Di-Aldehyde
Oleuropein-aglycone di-aldehyde

CAS Number

Not Available

Average Mass

320.341

Monoisotopic Mass

320.125988364

Chemical Formula

C₁₇H₂₀O₆

IUPAC Name

2-(3,4-dihydroxyphenyl)ethyl (4Z)-4-formyl-3-(2-oxoethyl)hex-4-enoate

InChI Key

XLPXUPOZUYGVPD-XNJYKOPJSA-N

InChI Identifier

InChI=1S/C17H20O6/c1-2-13(11-19)14(5-7-18)10-17(22)23-8-6-12-3-4-15(20)16(21)9-12/h2-4,7,9,11,14,20-21H,5-6,8,10H2,1H3/b13-2+

SMILES

[H]\C(C)=C(\C=O)C(CC=O)CC(=O)OCCC1=CC(O)=C(O)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 4.15e-02 g/l
LogS (ALOGPS): -3.89
LogP (ALOGPS): 2.71
Hydrogen Acceptors: 5
Hydrogen Donors: 2
Rotatable Bond Count: 10
Polar Surface Area: 100.90000000000002
Refractivity: 85.25209999999997
Polarizability: 33.15328801909256
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.405819355400649
pKa (strongest acidic): 9.284725973178936
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

Phenol-Explorer: 681

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Miscellaneous polyphenols
Sub-class: Not Available

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

	Name	Group
	Olive oil	Fats and oils	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	3,4-DHPEA-EDA		3,4-DHPEA-EDA glucuronide	human	plasma	host metabolism	1h-3h	Trace	Not Available			Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 3,4-DHPEA-EDA