HHPAA (Compound)

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ID	1674
Name	HHPAA
Synonyms	2-Hydroxy-N-(2-hydroxyphenyl) acetamide; Hydroxyhydroxyphenyl acetamide
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001674 (HHPAA) 3D Structure for EE001674 (HHPAA) 12748684 -OEChem-11292213253D 21 21 0 0 0 0 0 0 0999 V2000 -1.3975 2.3678 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3528 -0.0773 0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0849 -1.3630 0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7878 0.6040 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5267 0.1315 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 1.0200 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7586 -1.2440 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9092 0.5329 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0658 -1.7309 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9734 -0.1408 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1411 -0.8425 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2023 0.7423 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8824 1.6176 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0164 -1.9968 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 1.2132 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2479 -2.8018 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1588 -1.2219 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 1.3580 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 1.3878 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2586 2.8200 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3755 -0.5461 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 20 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12748684 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 4 6 2 5 9 3 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.53 10 0.57 11 -0.15 12 0.34 13 0.37 14 0.15 15 0.15 16 0.15 17 0.15 2 -0.68 20 0.45 21 0.4 3 -0.57 4 -0.55 5 0.12 6 0.08 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 6 5 6 7 8 9 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 6 > <PUBCHEM_CONFORMER_ID> 00C2878C00000001 > <PUBCHEM_MMFF94_ENERGY> 27.9897 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.461 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18413666911740557032 12032990 46 18265618852202885803 12932764 1 17418081122916176606 13024252 1 17603303765378869811 13380535 76 18411418401734800358 14144814 61 18409729539031377938 14325111 11 18410573946507320960 15775835 57 18410579444144581361 16945 1 18410575084953229255 20201158 50 18343302578193508694 20510252 161 18271810068945222849 20528008 55 18342168994600560601 20871998 184 18273218629287229023 23402539 116 18272644671696404119 23463225 33 18335136467006371242 23552423 10 18188491396974216911 23559900 14 18341889680699210232 2748010 2 18049448045715750213 3312278 4 18334295400513909067 369184 2 18413670201621922835 6333449 129 18412823590410940973 75552 356 18409449214900206703 > <PUBCHEM_SHAPE_MULTIPOLES> 224.37 5.95 1.75 0.58 5.46 0.37 0 -0.4 0 -1.02 0 -0.05 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 464.092 > <PUBCHEM_SHAPE_VOLUME> 127.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description	HHPAA is a transformation product of the benzoxazinoid HBOA, found in cereal grains and bakery products (Adhikari 2015, pmid:25600612).
Classification	Compounds > Chemical entities > Organic compounds > Benzenoids > Benzene and substituted derivatives > Anilides
CAS number
PubChem ID
ChEBI ID
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	2-hydroxy-N-(2-hydroxyphenyl)acetamide
Traditional IUPAC Name	2-hydroxy-N-(2-hydroxyphenyl)acetamide
Formula	C8H9NO3
InChI	InChI=1S/C8H9NO3/c10-5-8(12)9-6-3-1-2-4-7(6)11/h1-4,10-11H,5H2,(H,9,12)
InChI Key	OYHOCUAXXOWENX-UHFFFAOYSA-N
Molecular weight	167.164
Exact mass	167.058243154
SMILES	OCC(=O)NC1=C(O)C=CC=C1

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
Kingdom	Organic compounds
Super Class	Benzenoids
Class	Benzene and substituted derivatives
Sub Class	Anilides
Direct Parent	Anilides
Alternative Parents	N-arylamides 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Secondary carboxylic acid amides Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds

Publications with HHPAA

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 HHPAA 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 HHPAA 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 HHPAA 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 HHPAA 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 HHPAA 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