Monomethyl phthalate (MMP) (Compound)

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ID	1395
Name	Monomethyl phthalate (MMP)
Synonyms	Monomethyl phthalate; Mono-methyl phthalate; MMP
Structure	MOL SDF PDB SMILES InChI Structure for EE001395 (Monomethyl phthalate (MMP)) 3D Structure for EE001395 (Monomethyl phthalate (MMP)) Mrv0541 02231219222D 13 13 0 0 0 0 999 V2000 15.3568 -9.7624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4989 -11.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9280 -9.7624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2134 -10.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6424 -11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9280 -11.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3568 -11.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9280 -12.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3568 -12.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6424 -12.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6424 -10.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2134 -11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3568 -8.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 M END > <DATABASE_ID> EE001395 > <DATABASE_NAME> ExposomeExplorer > <SMILES> COC(=O)C1=CC=CC=C1C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11) > <INCHI_KEY> FNJSWIPFHMKRAT-UHFFFAOYSA-N > <FORMULA> C9H8O4 > <MOLECULAR_WEIGHT> 180.1574 > <EXACT_MASS> 180.042258744 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_AVERAGE_POLARIZABILITY> 16.882505977509652 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 2-(methoxycarbonyl)benzoic acid > <ALOGPS_LOGP> 1.50 > <JCHEM_LOGP> 1.634305688 > <ALOGPS_LOGS> -2.01 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.085639510044415 > <JCHEM_PKA_STRONGEST_BASIC> -6.948874622505856 > <JCHEM_POLAR_SURFACE_AREA> 63.6 > <JCHEM_REFRACTIVITY> 45.3395 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.76e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> methyl hydrogen phthalate > <JCHEM_VEBER_RULE> 0 $$$$
Description	Metabolite of dimethyl phthalate (DMP)
Classification	Compounds > Chemical entities > Organic compounds > Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
CAS number	4376-18-5
PubChem ID	20392
ChEBI ID
FooDB ID	FDB022858
HMDB ID	HMDB0002130

Chemical data

MolDBi data

IUPAC Name	2-(methoxycarbonyl)benzoic acid
Traditional IUPAC Name	methyl hydrogen phthalate
Formula	C9H8O4
InChI	InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)
InChI Key	FNJSWIPFHMKRAT-UHFFFAOYSA-N
Molecular weight	180.1574
Exact mass	180.042258744
SMILES	COC(=O)C1=CC=CC=C1C(O)=O

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
Kingdom	Organic compounds
Super Class	Benzenoids
Class	Benzene and substituted derivatives
Sub Class	Benzoic acids and derivatives
Direct Parent	Benzoic acid esters
Alternative Parents	Benzoic acids Benzoyl derivatives Dicarboxylic acids and derivatives Methyl esters Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives

Publications with Monomethyl phthalate (MMP)

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 Monomethyl phthalate (MMP) 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 Monomethyl phthalate (MMP) 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 Monomethyl phthalate (MMP) 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 Monomethyl phthalate (MMP) 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 Monomethyl phthalate (MMP) 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