HPAA sulfate (Compound)

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ID	1742
Name	HPAA sulfate
Synonyms	N-(2-Hydroxyphenyl) acetamide sulfate; Hydroxyphenyl acetamide sulfate; 2-Acetamidophenol sulfate; 2-Hydroxyacetanilide sulfate
Structure	MOL SDF PDB SMILES InChI Structure for EE001742 (HPAA sulfate) 3D Structure for EE001742 (HPAA sulfate) Mrv1652310161916352D 15 15 0 0 0 0 999 V2000 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 4 2 0 0 0 0 8 5 2 0 0 0 0 8 7 1 0 0 0 0 9 6 2 0 0 0 0 9 7 1 4 0 0 0 10 6 1 0 0 0 0 14 8 1 0 0 0 0 15 11 1 0 0 0 0 15 12 2 0 0 0 0 15 13 2 0 0 0 0 15 14 1 0 0 0 0 M END > <DATABASE_ID> EE001742 > <DATABASE_NAME> ExposomeExplorer > <SMILES> CC(O)=NC1=CC=CC=C1OS(O)(=O)=O > <INCHI_IDENTIFIER> InChI=1S/C8H9NO5S/c1-6(10)9-7-4-2-3-5-8(7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13) > <INCHI_KEY> JCVGTUVGDOWZJE-UHFFFAOYSA-N > <FORMULA> C8H9NO5S > <MOLECULAR_WEIGHT> 231.22 > <EXACT_MASS> 231.020143568 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 24 > <JCHEM_AVERAGE_POLARIZABILITY> 20.501891684984948 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> N-[2-(sulfooxy)phenyl]ethanimidic acid > <ALOGPS_LOGP> -0.92 > <JCHEM_LOGP> 0.7852741655766655 > <ALOGPS_LOGS> -2.49 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 4.8764209096597275 > <JCHEM_PKA_STRONGEST_ACIDIC> -2.515198137541981 > <JCHEM_PKA_STRONGEST_BASIC> -0.3581575747786253 > <JCHEM_POLAR_SURFACE_AREA> 96.19000000000001 > <JCHEM_REFRACTIVITY> 53.6488 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 7.54e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> N-[2-(sulfooxy)phenyl]ethanimidic acid > <JCHEM_VEBER_RULE> 0 $$$$
Description	HPAA substituted with sulfate. HPAA is a transformation product of the benzoxazinoids, found in cereal grains and bakery products.
Classification	Compounds > Chemical entities > Organic compounds > Organic acids and derivatives > Organic sulfuric acids and derivatives > Arylsulfates > Phenylsulfates
CAS number	40712-60-5
PubChem ID	181671
ChEBI ID	133562
FooDB ID
HMDB ID	HMDB0240381

Chemical data

MolDBi data

IUPAC Name	N-[2-(sulfooxy)phenyl]ethanimidic acid
Traditional IUPAC Name	N-[2-(sulfooxy)phenyl]ethanimidic acid
Formula	C8H9NO5S
InChI	InChI=1S/C8H9NO5S/c1-6(10)9-7-4-2-3-5-8(7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)
InChI Key	JCVGTUVGDOWZJE-UHFFFAOYSA-N
Molecular weight	231.22
Exact mass	231.020143568
SMILES	CC(=O)NC1=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	Acetanilides N-acetylarylamines Phenoxy compounds Sulfuric acid monoesters Acetamides Secondary carboxylic acid amides Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds

Publications with HPAA 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 HPAA 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 HPAA 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 HPAA 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 HPAA 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 HPAA 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