Methylparaben (MP) (Compound)

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ID	1421
Name	Methylparaben (MP)
Synonyms	Methylparaben; Methyl 4-hydroxybenzoate; MP; MeP; MEPA
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001421 (Methylparaben (MP)) 3D Structure for EE001421 (Methylparaben (MP)) 7456 -OEChem-09042104433D 19 19 0 0 0 0 0 0 0999 V2000 -2.4002 -0.8394 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8165 -0.3105 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3204 1.4612 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3041 0.1886 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 1.3039 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2429 -1.0946 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9181 1.1361 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6277 -1.2625 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 -0.1470 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7479 0.3633 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8313 -0.7992 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 2.3123 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 -1.9917 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 2.0131 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0486 -2.2643 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2008 -1.8280 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1933 -0.2939 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1950 -0.2941 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2399 0.5652 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 10 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7456 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.43 10 0.63 11 0.28 12 0.15 13 0.15 14 0.15 15 0.15 19 0.45 2 -0.53 3 -0.57 4 0.09 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 donor 1 3 acceptor 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00001D2000000001 > <PUBCHEM_MMFF94_ENERGY> 29.8116 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18411970360745104912 11062470 55 12757144688567038855 12032990 46 18341056237631435822 12897270 3 18408882958048716823 12932764 1 17203598285615475685 14325111 11 18410573989647086368 16945 1 18410575123349491558 20201158 50 18407760343723654219 21040471 1 18338516455954874464 21501925 9 18336816550737975626 23402655 69 18196357144805180421 23552423 10 18261396619782066821 2748010 2 18267866077538628462 5084963 1 18342459265585943072 528886 8 18339073792074810200 8809292 202 18115030826147220139 > <PUBCHEM_SHAPE_MULTIPOLES> 208.77 5.42 1.45 0.59 1.8 0.18 0 -1.06 0 0.05 0 -0.01 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 435.192 > <PUBCHEM_SHAPE_VOLUME> 119.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters
CAS number	99-76-3
PubChem ID	7456
ChEBI ID	31835
FooDB ID	FDB010509
HMDB ID	HMDB0032572

Chemical data

MolDBi data

IUPAC Name	methyl 4-hydroxybenzoate
Traditional IUPAC Name	paraben
Formula	C8H8O3
InChI	InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
InChI Key	LXCFILQKKLGQFO-UHFFFAOYSA-N
Molecular weight	152.1473
Exact mass	152.047344122
SMILES	COC(=O)C1=CC=C(O)C=C1

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.
Kingdom	Organic compounds
Super Class	Benzenoids
Class	Benzene and substituted derivatives
Sub Class	Benzoic acids and derivatives
Direct Parent	p-Hydroxybenzoic acid alkyl esters
Alternative Parents	Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives

Publications with Methylparaben (MP)

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 Methylparaben (MP) 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 Methylparaben (MP) 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 Methylparaben (MP) 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 Methylparaben (MP) 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 Methylparaben (MP) 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