Guaiacol sulfate (Compound)

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ID	1548
Name	Guaiacol sulfate
Synonyms	2-Methoxyphenyl sulfate
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001548 (Guaiacol sulfate) 3D Structure for EE001548 (Guaiacol sulfate) 22473 -OEChem-10201915513D 21 21 0 0 0 0 0 0 0999 V2000 2.1970 0.3075 -0.2113 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9615 0.0632 0.8451 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5615 -1.9406 -0.3345 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5117 -0.2291 0.5938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -0.5455 -1.3696 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 1.7404 -0.3847 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 0.3124 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0781 -0.6931 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8548 1.5858 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3829 -0.4250 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 1.8538 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9236 0.8484 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 -2.8782 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2666 2.3735 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9838 -1.2031 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5808 2.8450 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9395 1.0571 -0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8168 -3.0576 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2794 -2.5195 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 -3.8209 0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5906 0.0821 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22473 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 1.67 10 -0.15 11 -0.15 12 -0.15 13 0.28 14 0.15 15 0.15 16 0.15 17 0.15 2 -0.27 21 0.5 3 -0.36 4 -0.68 5 -0.65 6 -0.65 7 0.08 8 0.08 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 4 1 4 5 6 anion 6 7 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000057C900000001 > <PUBCHEM_MMFF94_ENERGY> 38.8832 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.506 > <PUBCHEM_SHAPE_FINGERPRINT> 12716758 59 18339636836485766176 13024252 1 13479130203106243661 13380535 76 18342736304199098990 14614273 12 18190452762773546189 15775835 57 18040436559909834348 161256 15 17329711436451265875 16945 1 18411708685462114039 18534176 82 18341057435768770124 19021347 11 18193272988412698443 20201158 50 17775565329833391556 20645476 183 18113909268219847742 21028194 46 18041000596553096493 22802520 49 18129400274732437550 23402539 116 18270382962675781173 23419403 2 13539040512781864238 23552423 10 18050844417072412987 23559900 14 18130497558184634682 2748010 2 17188959658739951881 305870 269 18118400635753829346 353137 74 18200028413713378161 5084963 1 18131071476561636377 528862 383 17973719177999903091 7364860 26 17766836135190397239 74978 22 18334299790307816268 81228 2 18194125337604964587 > <PUBCHEM_SHAPE_MULTIPOLES> 242.04 4.28 2.36 0.92 2.23 1.48 0.08 -1.47 0.52 -0.83 -0.46 0.2 0.11 -0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 487.842 > <PUBCHEM_SHAPE_VOLUME> 142.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Organic acids and derivatives > Organic sulfuric acids and derivatives > Arylsulfates > Phenylsulfates
CAS number	3233-59-8
PubChem ID	22473
ChEBI ID	133460
FooDB ID
HMDB ID	HMDB0060013

Chemical data

MolDBi data

IUPAC Name	(2-methoxyphenyl)oxidanesulfonic acid
Traditional IUPAC Name	(2-methoxyphenyl)oxidanesulfonic acid
Formula	C7H8O5S
InChI	InChI=1S/C7H8O5S/c1-11-6-4-2-3-5-7(6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)
InChI Key	AQTYXAPIHMXAAV-UHFFFAOYSA-N
Molecular weight	204.2
Exact mass	204.009244056
SMILES	COC1=CC=CC=C1OS(O)(=O)=O

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Organic sulfuric acids and derivatives
Sub Class	Arylsulfates
Direct Parent	Phenylsulfates
Alternative Parents	Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Sulfuric acid monoesters Organic oxides Hydrocarbon derivatives

Publications with Guaiacol sulfate

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 Guaiacol sulfate 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 Guaiacol sulfate 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 Guaiacol sulfate 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 Guaiacol sulfate 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 Guaiacol sulfate 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