Serotonin (Compound) - Exposome-Explorer - IARC

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Serotonin (Compound)Go to Compound classification
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ID1873
NameSerotonin
Synonyms5-Hydroxytryptamine; 5-HT; 5-Hydroxy-3-(beta-aminoethyl)indole; 3-(2-Aminoethyl)-1H-indol-5-ol
StructureMOLSDFPDBSMILESInChI

Structure for EE001873 (Serotonin)

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3D Structure for EE001873 (Serotonin)

× Mrv1652311131919232D 13 14 0 0 0 0 999 V2000 5.4222 -4.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7077 -4.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1367 -3.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1367 -4.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4222 -3.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7077 -3.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9214 -3.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9214 -4.5546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4062 -3.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 -3.0621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1762 -2.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9833 -2.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2382 -1.4790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 7 1 0 0 0 0 4 1 1 0 0 0 0 3 4 2 0 0 0 0 4 8 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > <DATABASE_ID> EE001873 > <DATABASE_NAME> ExposomeExplorer > <SMILES> NCCC1=CNC2=C1C=C(O)C=C2 > <INCHI_IDENTIFIER> InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 > <INCHI_KEY> QZAYGJVTTNCVMB-UHFFFAOYSA-N > <FORMULA> C10H12N2O > <MOLECULAR_WEIGHT> 176.2151 > <EXACT_MASS> 176.094963016 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 25 > <JCHEM_AVERAGE_POLARIZABILITY> 19.313416912562396 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 3-(2-aminoethyl)-1H-indol-5-ol > <ALOGPS_LOGP> 0.56 > <JCHEM_LOGP> 0.48154800923293156 > <ALOGPS_LOGS> -1.85 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 18.223535339159515 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.314034178077875 > <JCHEM_PKA_STRONGEST_BASIC> 10.004289627293197 > <JCHEM_POLAR_SURFACE_AREA> 62.040000000000006 > <JCHEM_REFRACTIVITY> 52.3538 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.50e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> serotonin > <JCHEM_VEBER_RULE> 0 $$$$
DescriptionMetabolite of tryptophan, produced by host (Fig 2, pmid:29902437). Released from the gut by possible action of bacteria (pmid:28683093). Neurotransmitter found mainly in the intestine and in the CNS. Produced by gut bacteria (pmid:29903615).
ClassificationCompounds > Chemical entities > Organic compounds > Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives > Serotonins
CAS number50-67-9
PubChem ID5202
ChEBI ID28790
FooDB IDFDB012158
HMDB IDHMDB0000259

Chemical data

MolDBi data

IUPAC Name3-(2-aminoethyl)-1H-indol-5-ol
Traditional IUPAC Nameserotonin
FormulaC10H12N2O
InChIInChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
InChI KeyQZAYGJVTTNCVMB-UHFFFAOYSA-N
Molecular weight176.2151
Exact mass176.094963016
SMILESNCCC1=CNC2=C1C=C(O)C=C2

ClassyFire Taxonomy

Description belongs to the class of organic compounds known as serotonins. Serotonins are compounds containing a serotonin moiety, which consists of an indole that bears an aminoethyl a position 2 and a hydroxyl group at position 5.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassTryptamines and derivatives
Direct ParentSerotonins
Alternative Parents
  • Hydroxyindoles
  • 3-alkylindoles
  • 2-arylethylamines
  • Aralkylamines
  • 1-hydroxy-2-unsubstituted benzenoids
  • Substituted pyrroles
  • Heteroaromatic compounds
  • Azacyclic compounds
  • Organopnictogen compounds
  • Organooxygen compounds
  • Monoalkylamines
  • Hydrocarbon derivatives

Publications with Serotonin

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 Serotonin 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 Serotonin 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 Serotonin with cancer risk

Cancer associations

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

Exposure data

Measurements of Serotonin 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 Serotonin 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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