2-Hydroxybutyric Acid (Compound) - Exposome-Explorer - IARC

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2-Hydroxybutyric acid (Compound)Go to Compound classification
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  • Chemical data
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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
ID1640
Name2-Hydroxybutyric acid
Synonyms2-Hydroxybutyrate; 2-Hydroxybutanoic acid
StructureMOLSDFPDBSMILESInChI

Structure for EE001640 (2-Hydroxybutyric acid)

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3D Structure for EE001640 (2-Hydroxybutyric acid)

× Mrv1652305261923542D 7 6 0 0 0 0 999 V2000 9998.9586 9998.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.2439 9999.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.5292 9998.7576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.2439 9999.9944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.6740 9999.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.3874 9998.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.9586 9997.9323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 M END > <DATABASE_ID> EE001640 > <DATABASE_NAME> ExposomeExplorer > <SMILES> CCC(O)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7) > <INCHI_KEY> AFENDNXGAFYKQO-UHFFFAOYSA-N > <FORMULA> C4H8O3 > <MOLECULAR_WEIGHT> 104.1045 > <EXACT_MASS> 104.047344122 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 15 > <JCHEM_AVERAGE_POLARIZABILITY> 9.975162710656104 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-hydroxybutanoic acid > <ALOGPS_LOGP> -0.16 > <JCHEM_LOGP> 0.050692876999999914 > <ALOGPS_LOGS> 0.67 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.293154365104641 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.9899988581138763 > <JCHEM_PKA_STRONGEST_BASIC> -3.7935876935907205 > <JCHEM_POLAR_SURFACE_AREA> 57.53 > <JCHEM_REFRACTIVITY> 23.3638 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.84e+02 g/l > <JCHEM_TRADITIONAL_IUPAC> α-hydroxybutyric acid > <JCHEM_VEBER_RULE> 0 $$$$
Description
ClassificationCompounds > Chemical entities > Organic compounds > Organic acids and derivatives > Hydroxy acids and derivatives > Alpha hydroxy acids and derivatives
CAS number600-15-7
PubChem ID11266
ChEBI ID1148
FooDB IDFDB021867
HMDB IDHMDB0000008

Chemical data

MolDBi data

IUPAC Name2-hydroxybutanoic acid
Traditional IUPAC Nameα-hydroxybutyric acid
FormulaC4H8O3
InChIInChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)
InChI KeyAFENDNXGAFYKQO-UHFFFAOYSA-N
Molecular weight104.1045
Exact mass104.047344122
SMILESCCC(O)C(O)=O

ClassyFire Taxonomy

Description belongs to the class of organic compounds known as alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassAlpha hydroxy acids and derivatives
Direct ParentAlpha hydroxy acids and derivatives
Alternative Parents
  • Fatty acids and conjugates
  • Secondary alcohols
  • Monocarboxylic acids and derivatives
  • Carboxylic acids
  • Organic oxides
  • Hydrocarbon derivatives
  • Carbonyl compounds

Publications with 2-Hydroxybutyric 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 2-Hydroxybutyric 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 2-Hydroxybutyric 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 2-Hydroxybutyric acid with cancer risk

Cancer associations

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

Exposure data

Measurements of 2-Hydroxybutyric 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 2-Hydroxybutyric 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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