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

3,4-DHPEA-EA

Identification

PhytoHub ID

PHUB001699

Name

3,4-DHPEA-EA

Systematic Name

Not Available

Synonyms

3,4-DHPEA-Elenolic acid mono-aldehyde
Oleuropein-aglycone mono-aldehyde

CAS Number

Not Available

Average Mass

378.377

Monoisotopic Mass

378.131467668

Chemical Formula

C₁₉H₂₂O₈

IUPAC Name

methyl (2R,3Z,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate

InChI Key

BIWKXNFEOZXNLX-SQOYHTLWSA-N

InChI Identifier

InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3-/t13-,19+/m0/s1

SMILES

COC(=O)C1=CO[C@@H](O)\C(=C/C)[C@@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 4.20e-02 g/l
LogS (ALOGPS): -3.95
LogP (ALOGPS): 2.16
Hydrogen Acceptors: 6
Hydrogen Donors: 3
Rotatable Bond Count: 8
Polar Surface Area: 122.52000000000001
Refractivity: 95.80489999999999
Polarizability: 37.878475704686146
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.209793447953245
pKa (strongest acidic): 9.283318444841122
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: CHEBI:89421
Phenol-Explorer: 679

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
Olive, black	Fruit, Drupes	Publications	Show
Olive, green	Fruit, Drupes	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-EA		3,4-DHPEA-EA glucuronide	human	plasma, urine	host metabolism	1h-3h	50-200nmol/L	9			Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 3,4-DHPEA-EA