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Melatonin (PC000670)

Record Information
Version1.0
Creation date2015-10-09 22:31:52 UTC
Update date2017-01-19 02:36:32 UTC
FoodComEx IDPC000670
FoodDB RecordFDB004234
Chemical Information
NameMelatonin
DescriptionMelatonin, also known chemically as N-acetyl-5-methoxytryptamine, is a naturally occurring compound found in animals, plants and microbes. In animals, circulating levels of the hormone melatonin vary in a daily cycle, thereby allowing the entrainment of the circadian rhythms of several biological functions.
CAS Number73-31-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
{N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-} acetamideHMDB
{N-[2-(5-methoxyindol-3-yl)ethyl]-} acetamideHMDB
5-Methoxy-N-acetyltryptaminebiospider
Acetamide, N-(2-(5-methoxy-1H-indol-3-yl)ethyl)- (9CI)biospider
Acetamide, N-[2-(5-methoxyindol-3-yl)ethyl]- (6CI,8CI)biospider
Circadinbiospider
Melapurebiospider
Melatolbiospider
Melatonin (synth.) standard-gradeHMDB
Melatonin (synth.) ultra-pureHMDB
Melatoninebiospider
Melovinebiospider
MT6HMDB
N-(2-(5-Methoxy-1H-indol-3-yl)ethyl)acetamidebiospider
N-(2-(5-Methoxyindol-3-yl)ethyl)-acetamidebiospider
N-(2-(5-Methoxyindol-3-yl)ethyl)acetamideHMDB
N-[2-(5-Methoxy-1H-indol-3-yl)-ethyl]-acetamidebiospider
N-[2-(5-Methoxy-1H-indol-3-yl)ethyl)acetamideHMDB
N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]-acetamideHMDB
N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]acetamideHMDB
N-[2-(5-Methoxyindol-3-yl)ethyl]-acetamidebiospider
N-[2-(5-Methoxyindol-3-yl)ethyl]acetamideChEBI
N-Acetyl-5-methoxy-tryptaminebiospider
N-Acetyl-5-methoxy-tryptamine melatonineHMDB
N-Acetyl-5-methoxytryptamineChEBI
RegulinHMDB
Chemical FormulaC13H16N2O2
IUPAC nameN-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
InChI IdentifierInChI=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)
InChI KeyDRLFMBDRBRZALE-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC=C2NC=C(CCNC(C)=O)C2=C1
Average Molecular Weight232.2783
Monoisotopic Molecular Weight232.121177766
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct Parent3-alkylindoles
Alternative Parents
Substituents
  • 3-alkylindole
  • Anisole
  • Alkyl aryl ether
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Ether
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic 1,3-dipolar compound
  • Azacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logPNot Available
Experimental Water SolubilityNot Available
Melting Point117 oC
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity AvailableProduction upon request, up to 40 mg
Delivery TimeNot Available
Storage Formsolid
Storage Conditions-80°C
StabilityNot Available
PurityNot Available
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Rosa Vazquez Fresnovazquezf@ualberta.ca
Commercial Vendors
AKSci A635
AKSci J10164
AKSci J90605
Cayman Chemical 14427
Glentham GP8408
MetaSci HMDB0001389
Sigma-Aldrich HMDB0001389
Toronto Research Chemicals M215000