Showing Compound Hydroxytyrosol (FDB008754)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:14 UTC

Update date

2019-11-26 03:03:08 UTC

Primary ID

FDB008754

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Hydroxytyrosol

Description

Hydroxytyrosol, also known as dopet, belongs to the class of organic compounds known as tyrosols. These are organic aromatic compounds containing a phenethyl alcohol moiety that carries a hydroxyl group at the 4-position of the benzene group. Hydroxytyrosol is found, on average, in the highest concentration within olives (Olea europaea) and grape wine. Hydroxytyrosol has also been detected, but not quantified in, several different foods, such as cloves (Syzygium aromaticum), fruits, olive oil, and rapes (Brassica napus var. napus). This could make hydroxytyrosol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Hydroxytyrosol.

CAS Number

10597-60-1

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
3,4-Dihydroxyphenylethanol	ChEBI
Dopet	ChEBI
2-(3,4-Dihydroxyphenyl)ethanol	MeSH
beta-3,4-Dihydroxyphenylethyl alcohol	MeSH
3-Hydroxytyrosol	HMDB
4-(2-Hydroxyethyl)-1,2-benzenediol	HMDB
2-(3'-hydroxyphenyl)ethanol	HMDB
2-(3-hydroxyphenyl)ethanol	HMDB
2-(3',4'-Dihydroxyphenyl)ethanol	HMDB
2-(3,4-Hydroxyphenyl)ethanol	HMDB
3'-Hydroxytyrosol	HMDB
3,4-Dihydroxyphenethyl alcohol	HMDB
Homoprotocatechuyl alcohol	HMDB
3,4-DHPEA	manual
3,4-Dihydroxybenzeneethanol	db_source
3,4-Dihydroxyphenethyl alcohol, 8CI	db_source
3,4-Dihydroxyphenolethanol	manual
4-(2-Hydroxyethyl)-1,2-benzenediol, 9CI	db_source
5-Hydroxytyrosol	manual
Dopaol	db_source
Hydroxytyrosol	db_source

Predicted Properties

Property	Value	Source
Water Solubility	17.4 g/L	ALOGPS
logP	0.13	ALOGPS
logP	0.89	ChemAxon
logS	-0.95	ALOGPS
pKa (Strongest Acidic)	9.45	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	41.59 m³·mol⁻¹	ChemAxon
Polarizability	15.74 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H10O3

IUPAC name

4-(2-hydroxyethyl)benzene-1,2-diol

InChI Identifier

InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2

InChI Key

JUUBCHWRXWPFFH-UHFFFAOYSA-N

Isomeric SMILES

OCCC1=CC=C(O)C(O)=C1

Average Molecular Weight

154.1632

Monoisotopic Molecular Weight

154.062994186

Classification

Description

Belongs to the class of organic compounds known as tyrosols. These are organic aromatic compounds containing a phenethyl alcohol moiety that carries a hydroxyl group at the 4-position of the benzene group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

Tyrosols and derivatives

Direct Parent

Tyrosols

Alternative Parents

Substituents

Tyrosol
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

catechols (CHEBI:68889 )
primary alcohol (CHEBI:68889 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Microbe:

Escherichia:

Escherichia coli

Biological location:

Biofluid and excreta:

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Olive oil

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	C 62.33%; H 6.54%; O 31.13%	DFC
Melting Point	Not Available
Boiling Point	Bp0.02 170-175° part. dec.	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Hydroxytyrosol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-2900000000-8d596359f3e8b95f4fa7	Spectrum
Predicted GC-MS	Hydroxytyrosol, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0avi-8194000000-1246fe8fdd02629c75a6	Spectrum
Predicted GC-MS	Hydroxytyrosol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Hydroxytyrosol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-0900000000-a1441b9d84728fafbb09	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-1900000000-fb3b6c0cad97ea8833c9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-102i-9500000000-6b10b75df8f0b9e05c36	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-eedf780d36ff3efc3d4a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fk9-1900000000-0a567eded9b9beab7d87	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0596-7900000000-7f6f49833d505eb07a7f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-ee9e9b8403f62cfc7fdf	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-37557f00ee289c910aae	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-4900000000-4f2e2d4e2b43d505841d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-49cbe0a256086ac73ab6	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0670-1900000000-89117076f87a6733280c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-9100000000-300510e1926eff1f3336	2021-09-23	View Spectrum