Identification

PhytoHub ID
PHUB001644
Name
Melatonin
Synonyms
  • N-acetyl-5-methoxy tryptamine
CAS Number
73-31-4
Average Mass
232.2783
Monoisotopic Mass
232.121177766
Chemical Formula
C13H16N2O2
IUPAC Name
melatonin
InChI Key
DRLFMBDRBRZALE-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
SMILES
COC1=CC=C2NC=C(CCNC(C)=O)C2=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.43e-01 g/l
LogS (ALOGPS)
-3.21
LogP (ALOGPS)
1.42
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
4
Polar Surface Area
54.120000000000005
Refractivity
66.2799
Polarizability
25.649878848425523
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.568617764839225
pKa (strongest acidic)
15.795496949109147
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Taxonomy

Family
Miscellaneous phytochemicals
Class
Not Available
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
Bell pepper (Capsicum annuum, mild varieties)Vegetables, Fruit vegetables PublicationsShow
CoffeeCoffee and coffee products PublicationsShow
Common walnutNuts PublicationsShow
CornCereals and cereal products PublicationsShow
GrapeFruit, Berries PublicationsShow
MustardCondiments and seasonings PublicationsShow
PistachioNuts PublicationsShow
Red wineBeverages, Alcoholic PublicationsShow
StrawberryFruit, Berries PublicationsShow
Tart cherryFruit, Drupes PublicationsShow
TomatoVegetables, Fruit vegetables PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Melatonin 6-Sulfatoxymelatoninhumanplasma (major), saliva, urine (major)C13H16N2O6S328.072906944 Publications
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