Pyrogallol (Compound)

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ID	2427
Name	Pyrogallol
Synonyms	1,2,3-Trihydroxybenzene; Pyrogallic acid
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE002427 (Pyrogallol) 3D Structure for EE002427 (Pyrogallol) 1057 -OEChem-09042100593D 15 15 0 0 0 0 0 0 0999 V2000 0.0003 -2.1481 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 -0.7571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3945 -0.7565 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -0.7846 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 -0.0874 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -0.0869 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 1.3075 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 1.3080 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 2.0051 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 1.8633 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1452 1.8575 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 3.0912 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -2.4551 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1222 -0.1119 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2069 -1.7113 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 1057 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.53 10 0.15 11 0.15 12 0.15 13 0.45 14 0.45 15 0.45 2 -0.53 3 -0.53 4 0.08 5 0.08 6 0.08 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 donor 1 2 donor 1 3 donor 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 11 > <PUBCHEM_CONFORMER_ID> 0000042100000001 > <PUBCHEM_MMFF94_ENERGY> 19.6229 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.307 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 17775567541509401623 18185500 45 18266458706965723557 21040471 1 17978510067889456421 23552423 10 18045231431540091342 241688 4 18410575054598600513 2748010 2 18410289215940456621 29004967 10 18190744321990323041 5084963 1 18202283601897245618 > <PUBCHEM_SHAPE_MULTIPOLES> 167.61 2.31 2.06 0.58 0 0.09 0 -0.5 0 0 0 0 0.04 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 353.616 > <PUBCHEM_SHAPE_VOLUME> 94.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Benzenoids > Phenols > Benzenetriols and derivatives > Pyrogallols and derivatives > 5-unsubstituted pyrrogallols
CAS number	87-66-1
PubChem ID	1057
ChEBI ID	16164
FooDB ID	FDB008735
HMDB ID	HMDB0013674

Chemical data

MolDBi data

IUPAC Name	benzene-1,2,3-triol
Traditional IUPAC Name	pyrogallol
Formula	C6H6O3
InChI	InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
InChI Key	WQGWDDDVZFFDIG-UHFFFAOYSA-N
Molecular weight	126.11
Exact mass	126.031694058
SMILES	OC1=CC=CC(O)=C1O

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as 5-unsubstituted pyrrogallols. These are pyrrogallols that are unsubstituted at th5-position of the benzene ring.
Kingdom	Organic compounds
Super Class	Benzenoids
Class	Phenols
Sub Class	Benzenetriols and derivatives
Direct Parent	5-unsubstituted pyrrogallols
Alternative Parents	1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Polyols Hydrocarbon derivatives

Publications with Pyrogallol

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 Pyrogallol 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 Pyrogallol 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 Pyrogallol 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 Pyrogallol 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 Pyrogallol 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