Quercetin (Compound)

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ID	2
Name	Quercetin
Synonyms
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE000002 (Quercetin) 3D Structure for EE000002 (Quercetin) 5280343 -OEChem-09032121083D 32 34 0 0 0 0 0 0 0999 V2000 -0.3256 -0.8658 -0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 2.6650 -0.0692 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4111 1.7247 0.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0405 2.8247 0.0849 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5541 -3.0185 0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7260 -0.5543 2.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9621 -0.7455 -0.4423 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 0.4858 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6894 -0.7456 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 0.2883 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 0.0180 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 1.5360 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5283 1.7149 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7304 0.5474 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 -1.9257 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8256 -1.8685 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 -0.1435 0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4724 -0.6343 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5093 -0.0766 -1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0054 -0.3998 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8783 -0.3325 -1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6263 -0.4943 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 -2.8883 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 -0.0715 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5576 -0.5880 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 0.0465 -2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 -0.4053 -2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6675 2.4118 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 2.4741 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4988 -2.7937 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6637 -0.3751 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2712 -1.1700 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 28 1 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 4 13 2 0 0 0 0 5 16 1 0 0 0 0 5 30 1 0 0 0 0 6 20 1 0 0 0 0 6 31 1 0 0 0 0 7 22 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 21 2 0 0 0 0 19 26 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5280343 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 4 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.16 10 0.05 11 0.03 12 0.09 13 0.47 14 0.08 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 -0.15 22 0.08 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.53 30 0.45 31 0.45 32 0.45 4 -0.57 5 -0.53 6 -0.53 7 -0.53 8 0.09 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 6 1 8 9 10 12 13 rings 6 11 17 19 20 21 22 rings 6 8 9 14 15 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 435 > <PUBCHEM_CONFORMER_ID> 0050925700000002 > <PUBCHEM_MMFF94_ENERGY> 67.9013 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.781 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18187366532376097179 10319926 262 18198887155530876618 10411042 1 18267306624464364199 10616163 171 18411422791027885687 11045977 3 17988636389587437640 11046707 91 18409731781088721831 11132069 177 18342179934140791333 11370993 144 16773248296511877579 11552529 35 14260485002790182821 12107183 9 17540809500193799274 12236239 1 17821733810620706086 12363563 72 18339368581624426103 12553582 1 18408889555155666595 13140716 1 18340771541661452937 13288520 33 18411422821308590263 13675066 3 17775002409702089546 14386348 63 17846783983788497886 15042514 8 18410580587265310395 15099037 37 18343299271068437565 15196674 1 18411421755945834109 16752209 62 18334289868595986291 16945 1 18411422778686062261 17349148 13 17748826302436736570 17804303 29 18413671322582201833 1813 80 17458069226905034038 18186145 218 12612750207294412564 18222031 100 18270959167125326031 18681886 176 18336270124256880678 19141452 34 17775287205258622471 200 152 16660645137605500828 20028762 73 17986393510885979071 21033648 29 17131540674461138658 21065201 7 18342460283973285510 21267235 1 18337399322303363739 21728266 224 18261944198090091298 2297311 6 18342468031962295414 23366157 5 17970912403723827780 23402539 116 18410573976646049422 23557571 272 18129948871279935700 23559900 14 18200040530026961414 25147074 1 18264788703960466501 2838139 119 14691740792871930569 3004659 81 18186521037688015310 312423 11 18190191263647082733 335352 9 18410856577895734581 474 4 17096946861146042884 5104073 3 18340771541286848633 573450 72 18260825981905919954 59755656 215 18268151959405414926 602551 16 18413105061377832954 67856867 119 18188777270541336308 7495541 125 18131914871464346032 77492 1 17676776383674054532 7970288 3 18338799051639604983 9709674 26 18121220046008890539 > <PUBCHEM_SHAPE_MULTIPOLES> 411.66 10.99 2.34 1.06 6.01 0.56 0.11 -4.89 0.67 -3.56 0.02 1.76 -0.17 -0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 923.873 > <PUBCHEM_SHAPE_VOLUME> 216 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols
CAS number	117-39-5
PubChem ID	5280343
ChEBI ID	16243
FooDB ID	FDB011904
HMDB ID	HMDB0005794

Chemical data

MolDBi data

IUPAC Name	2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
Traditional IUPAC Name	quercetin
Formula	C15H10O7
InChI	InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
InChI Key	REFJWTPEDVJJIY-UHFFFAOYSA-N
Molecular weight	302.2357
Exact mass	302.042652674
SMILES	OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.
Kingdom	Organic compounds
Super Class	Phenylpropanoids and polyketides
Class	Flavonoids
Sub Class	Flavones
Direct Parent	Flavonols
Alternative Parents	3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Chromones Catechols 1-hydroxy-2-unsubstituted benzenoids Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Polyols Hydrocarbon derivatives Organic oxides

Publications with Quercetin

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 Quercetin 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 Quercetin 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 Quercetin 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 Quercetin 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 Quercetin 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