Hydroxytyrosol (Compound)

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ID	185
Name	Hydroxytyrosol
Synonyms	3-Hydroxytyrosol; 3,4-Dihydroxyphenylethanol (DOPET)
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE000185 (Hydroxytyrosol) 3D Structure for EE000185 (Hydroxytyrosol) 82755 -OEChem-09032121073D 21 21 0 0 0 0 0 0 0999 V2000 2.9152 1.1206 0.9377 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9346 2.0058 -0.2254 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2137 -0.3461 0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8192 -0.3864 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -0.4050 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1061 0.8116 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1773 -1.5665 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1803 -0.1643 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 0.8294 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1778 -1.5486 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8909 -0.3506 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4610 0.3605 -1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5266 -1.3648 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5992 1.7355 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 -2.5059 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 -0.2073 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0101 -0.9103 1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6654 -2.4750 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0991 1.7780 0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8565 1.8328 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4857 -1.2502 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 11 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 82755 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 7 10 11 5 8 4 1 9 6 12 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.68 10 -0.15 11 0.08 14 0.15 15 0.15 18 0.15 19 0.4 2 -0.53 20 0.45 21 0.45 3 -0.53 4 -0.14 5 0.14 6 -0.15 7 -0.15 8 0.28 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 1 2 donor 1 3 donor 6 4 6 7 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 18 > <PUBCHEM_CONFORMER_ID> 0001434300000002 > <PUBCHEM_MMFF94_ENERGY> 22.5727 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.376 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18334860540731540803 12932764 1 18202285788368149166 14325111 11 18337111164014285438 15310529 11 15123519068559459991 16945 1 18335428984053849759 20645464 45 18273495667562495254 20871998 184 18270969071204048015 21028194 46 18342741784540302422 21040471 1 18190751838056412582 23211744 41 18273216365543967422 23552423 10 17536045697982395302 2748010 2 18118695309513356423 369184 2 18342734130776822550 5084963 1 18340222803242870646 53812653 166 18268149764365519593 6333449 129 18410853218371680165 > <PUBCHEM_SHAPE_MULTIPOLES> 208.77 4.39 1.62 0.81 1.56 0.17 0 0.59 1.04 -0.66 0.02 0.36 0.05 0.45 > <PUBCHEM_SHAPE_SELFOVERLAP> 430.959 > <PUBCHEM_SHAPE_VOLUME> 120.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description	Commonly found in olive oil. Minor metabolite of dopamin. Putative biomarker of ethanol intake.
Classification	Compounds > Chemical entities > Organic compounds > Benzenoids > Phenols > Tyrosols and derivatives > Tyrosols
CAS number	10597-60-1
PubChem ID	82755
ChEBI ID	68889
FooDB ID	FDB008754
HMDB ID	HMDB0005784

Chemical data

MolDBi data

IUPAC Name	4-(2-hydroxyethyl)benzene-1,2-diol
Traditional IUPAC Name	hydroxytyrosol
Formula	C8H10O3
InChI	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
Molecular weight	154.1632
Exact mass	154.062994186
SMILES	OCCC1=CC=C(O)C(O)=C1

ClassyFire Taxonomy

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	Catechols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Primary alcohols Hydrocarbon derivatives

Publications with Hydroxytyrosol

ID	Title	First author	Authors	Year	Journal	Volume	Issue	Pages	PubMed ID	DOI	Study design	No. of Biomarkers	No. of Intake values	No. of Concentration values	No. of Reproducibility values	No. of Correlation values	No. of Metabolomic associations	No. of Microbiota associations	No. of Cancer associations

Biomarker data

Measurements of Hydroxytyrosol in biospecimens

Concentration values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Reproducibility values

ID	Excretion ID	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Arithmetic mean	Geometric mean	Median	Unit	Adjusted on	Reproducibility size	ICC	ICC 95% CI lower	ICC 95% CI upper	CV% WS	CV% BS	VAR WS	VAR BS	Publication

Associations of Hydroxytyrosol with exposures

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication

Metabolomic associations

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	Intake Assessment method	Intake	Intervention dose	Biospecimen	Analytical method	Biomarker	Structural identification	Feature selection	Area under curve	Sensitivity	Specificity	PLS-DA VIP	Beta coefficient	Beta coefficient p-value	ANOVA p-value	Publication

Microbiota associations

ID	Biomarker	Experimental evidence	Organism	Biospecimen	Antibiotic	Bacterial source	Substrate	Publication

Associations of Hydroxytyrosol with cancer risk

Cancer associations

ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	No. of cases	No. of controls	Biospecimen	Analytical method	Biomarker	Biomarker detail	Cancer	Study design	Publication

Exposure data

Measurements of Hydroxytyrosol exposures in populations

Intake values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Intake Time definition	Intake assessment tool	Intake food coverage	Intake time coverage	Intake Assessment method	Intake	Intake detail	Food description	Supplement intakes included?	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Associations of Hydroxytyrosol exposures with biomarkers

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication