Hippuric Acid (Compound) - Exposome-Explorer

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Hippuric acid (Compound)Go to Compound classification
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  • Biomarker dataMeasurements in biospecimens Concentrations ReproducibilityAssociations with exposures Correlations Metabolomics MicrobiotaAssociations with cancer risk
  • Exposure dataMeasurements in populations IntakesAssociations with biomarkers Correlations
ID110
NameHippuric acid
SynonymsN-Benzoylglycine; Hippurate
StructureMOLSDFPDBSMILESInChI

Structure for EE000110 (Hippuric acid)

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3D Structure for EE000110 (Hippuric acid)

× Mrv1652306131922522D 13 13 0 0 0 0 999 V2000 -1.6292 -0.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 -0.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0582 -0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0582 -1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3438 -1.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6292 -1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2003 -0.5025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5141 -0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2286 -0.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 0.7349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2286 -1.3275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9430 -0.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 7 11 2 0 0 0 0 M END > <DATABASE_ID> EE000110 > <DATABASE_NAME> test > <SMILES> OC(=O)CNC(=O)C1=CC=CC=C1 > <INCHI_IDENTIFIER> InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) > <INCHI_KEY> QIAFMBKCNZACKA-UHFFFAOYSA-N > <FORMULA> C9H9NO3 > <MOLECULAR_WEIGHT> 179.1727 > <EXACT_MASS> 179.058243159 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 22 > <JCHEM_AVERAGE_POLARIZABILITY> 17.573850113167715 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 2-(phenylformamido)acetic acid > <ALOGPS_LOGP> 0.23 > <JCHEM_LOGP> 0.5255454843333334 > <ALOGPS_LOGS> -2.18 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 15.086777361882415 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.5912387558835803 > <JCHEM_PKA_STRONGEST_BASIC> -1.3083417398569668 > <JCHEM_POLAR_SURFACE_AREA> 66.4 > <JCHEM_REFRACTIVITY> 46.117700000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.18e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> hippuric acid > <JCHEM_VEBER_RULE> 0 $$$$
Description
ClassificationCompounds > Chemical entities > Organic compounds > Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides > Hippuric acids and derivatives > Hippuric acids
CAS number495-69-2
PubChem ID464
ChEBI ID18089
FooDB IDFDB001819
HMDB IDHMDB0000714

Chemical data

MolDBi data

IUPAC Name2-(phenylformamido)acetic acid
Traditional IUPAC Namehippuric acid
FormulaC9H9NO3
InChIInChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
InChI KeyQIAFMBKCNZACKA-UHFFFAOYSA-N
Molecular weight179.1727
Exact mass179.058243159
SMILESOC(=O)CNC(=O)C1=CC=CC=C1

ClassyFire Taxonomy

Description belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentHippuric acids
Alternative Parents
  • N-acyl-alpha amino acids
  • Benzoyl derivatives
  • Secondary carboxylic acid amides
  • Monocarboxylic acids and derivatives
  • Carboxylic acids
  • Organopnictogen compounds
  • Organonitrogen compounds
  • Organic oxides
  • Hydrocarbon derivatives
  • Carbonyl compounds

Publications with Hippuric acid

IDTitleFirst authorAuthorsYearJournalVolumeIssuePagesPubMed IDDOIStudy designNo. of BiomarkersNo. of Intake valuesNo. of Concentration valuesNo. of Reproducibility valuesNo. of Correlation valuesNo. of Metabolomic associationsNo. of Microbiota associationsNo. of Cancer associations

Biomarker data

Measurements of Hippuric acid in biospecimens

Concentration values

IDParent IDDepthSubject groupPopulationCountryCohortBiomarker Time definitionBiospecimenAnalytical methodBiomarkerBiomarker detailMeasurement sizeDetected (nb)Detected (%)Detected only?Arithmethic meanArithmethic SDGeometric meanGeometric SDMinMin (detected)Percentile_05Percentile_10Percentile_25MedianPercentile_75Percentile_90Percentile_95MaxInterquartile rangeMean 95% CI lowerMean 95% CI upperGMean 95% CI lowerGMean 95% CI upperUnitConverted arithmetic meanConverted geometric meanConverted medianConverted unitAdjustment typeAdjusted onRegressed onExpressed asPublication

Reproducibility values

IDExcretion IDSubject groupPopulationCountryCohortBiomarker Time definitionBiospecimenAnalytical methodBiomarkerBiomarker detailArithmetic meanGeometric meanMedianUnitAdjusted onReproducibility sizeICCICC 95% CI lowerICC 95% CI upperCV% WSCV% BSVAR WSVAR BSPublication

Associations of Hippuric acid with exposures

Correlation values

IDIntake IDExcretion IDSubject groupPopulationCountryCohortIntake Time definitionIntake Assessment methodIntakeIntake detailSupplement intakes included?Intake Arithmetic meanIntake Geometric meanIntake MedianIntake UnitIntake Adjusted onBiomarker Time definitionBiospecimenAnalytical methodBiomarkerBiomarker detailBiomarker Arithmetic meanBiomarker Geometric meanBiomarker MedianBiomarker UnitBiomarker Adjusted onCorrelation sizeCorrelation typeCorrelation valueCorrelation 95% CI lowerCorrelation 95% CI upperCorrelation p-valueSignificant?Measurement adjustmentDeattenuated?CovariatesPublication

Metabolomic associations

IDIntake IDExcretion IDSubject groupPopulationCountryCohortNo. of subjectsIntake Assessment methodIntakeIntervention doseBiospecimenAnalytical methodBiomarkerStructural identificationFeature selectionArea under curveSensitivitySpecificityPLS-DA VIPBeta coefficientBeta coefficient p-valueANOVA p-valuePublication

Microbiota associations

IDBiomarkerExperimental evidenceOrganismBiospecimenAntibiotic Bacterial sourceSubstrate Publication

Associations of Hippuric acid with cancer risk

Cancer associations

IDExcretion IDSubject groupPopulationCountryCohortNo. of subjectsNo. of casesNo. of controlsBiospecimenAnalytical methodBiomarkerBiomarker detailCancerStudy designPublication

Exposure data

Measurements of Hippuric acid exposures in populations

Intake values

IDParent IDDepthSubject groupPopulationCountryCohortIntake Time definitionIntake assessment toolIntake food coverageIntake time coverageIntake Assessment methodIntakeIntake detailFood descriptionSupplement intakes included?Measurement sizeDetected (nb)Detected (%)Detected only?Arithmethic meanArithmethic SDGeometric meanGeometric SDMinMin (detected)Percentile_05Percentile_10Percentile_25MedianPercentile_75Percentile_90Percentile_95MaxInterquartile rangeMean 95% CI lowerMean 95% CI upperGMean 95% CI lowerGMean 95% CI upperUnitConverted arithmetic meanConverted geometric meanConverted medianConverted unitAdjustment typeAdjusted onRegressed onExpressed asPublication

Associations of Hippuric acid exposures with biomarkers

Correlation values

IDIntake IDExcretion IDSubject groupPopulationCountryCohortIntake Time definitionIntake Assessment methodIntakeIntake detailSupplement intakes included?Intake Arithmetic meanIntake Geometric meanIntake MedianIntake UnitIntake Adjusted onBiomarker Time definitionBiospecimenAnalytical methodBiomarkerBiomarker detailBiomarker Arithmetic meanBiomarker Geometric meanBiomarker MedianBiomarker UnitBiomarker Adjusted onCorrelation sizeCorrelation typeCorrelation valueCorrelation 95% CI lowerCorrelation 95% CI upperCorrelation p-valueSignificant?Measurement adjustmentDeattenuated?CovariatesPublication

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