precursor

Showing entry for Serotonin

Identification

PhytoHub ID
PHUB000782
Name
Serotonin
Systematic Name
Not Available
Synonyms
  • 5-HT
  • 5-Hydroxytryptamine
  • Serotonine
CAS Number
Not Available
Average Mass
176.219
Monoisotopic Mass
176.094963014
Chemical Formula
C10H12N2O
IUPAC Name
3-(2-aminoethyl)-1H-indol-5-ol
InChI Key
QZAYGJVTTNCVMB-UHFFFAOYSA-N
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
SMILES
NCCC1=CNC2=C1C=C(O)C=C2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.50e+00 g/l
LogS (ALOGPS)
-1.85
LogP (ALOGPS)
0.56
Hydrogen Acceptors
2
Hydrogen Donors
3
Rotatable Bond Count
2
Polar Surface Area
62.03999999999999
Refractivity
52.3538
Polarizability
19.312204645691768
Formal Charge
0
Physiological Charge
1
pKa (strongest basic)
10.004289627293197
pKa (strongest acidic)
9.314034178077875
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Amines
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Indoles and derivatives
Super-class
Organoheterocyclic compounds
Sub-class
Tryptamines and derivatives
Direct Parent Name
Serotonins
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "2-arylethylamines", "3-alkylindoles", "Aralkylamines", "Azacyclic compounds", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydroxyindoles", "Monoalkylamines", "Organooxygen compounds", "Organopnictogen compounds", "Substituted pyrroles"]
External Descriptor Annotations
["Biogenic amines", "Indole alkaloids", "monoamine molecular messenger", "phenols", "primary amino compound", "tryptamines"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "2-arylethylamine", "3-alkylindole", "Amine", "Aralkylamine", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyindole", "Indole", "Organic nitrogen compound", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Primary aliphatic amine", "Primary amine", "Pyrrole", "Serotonin", "Substituted pyrrole"]

Spectra from Online Resources

Record IDSourceDescriptionView
BML82170MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
JP009553MassBankEI-B Spectrum - -, [M]+*View Spectra
KO004017MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO004018MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO004019MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO004020MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO004021MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
KZ000264MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
KZ000265MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
MT000084MassBankLC-ESI-IT Spectrum - 40, unspecifiedView Spectra
OUF00456MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
OUF00457MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PB001417MassBankLC-ESI-QTOF Spectrum - 15 eV, unspecifiedView Spectra
PB001418MassBankLC-ESI-QTOF Spectrum - 25 eV, unspecifiedView Spectra
PB001419MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
PB001420MassBankLC-ESI-QTOF Spectrum - 55 eV, unspecifiedView Spectra
PR010094MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PR010095MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PR100014MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100015MassBankLC-ESI-QTOF Spectrum - 30 V, unspecifiedView Spectra

Food Sources

NameGroup
BananaFruit, Tropical fruits PublicationsShow
Cherry tomatoVegetables, Fruit vegetables PublicationsShow
Chinese cabbageVegetables, Cabbages PublicationsShow
EggplantVegetables, Fruit vegetables PublicationsShow
GrapeFruit, Berries PublicationsShow
Hot chili (Capsicum annuum, C. frutescens)Vegetables, Fruit vegetables PublicationsShow
KiwiFruit, Tropical fruits PublicationsShow
PeachFruit, Drupes PublicationsShow
PineappleFruit, Tropical fruits PublicationsShow
SpinachVegetables, Leaf vegetables PublicationsShow
TomatoVegetables, Fruit vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Serotonin 5-Hydroxyindole acetic acidhumanblood, urinehost metabolismNot AvailableNot AvailableNot AvailableC10H9NO3191.058243154 Publications

Inter-Individual Variations Metabolism

No data on inter-individual variations available

Back