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Record Information
Version3.6
Creation Date2013-07-04 18:56:27 UTC
Update Date2016-02-11 08:12:10 UTC
HMDB IDHMDB60742
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Hydroxymelatonin
Description3-Hydroxymelatonin is a metabolite of melatonin. Melatonin Listen/ˌmɛləˈtoʊnɪn/, 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. (Wikipedia)
Structure
Thumb
SynonymsNot Available
Chemical FormulaC13H18N2O3
Average Molecular Weight250.2936
Monoisotopic Molecular Weight250.131742452
IUPAC NameN-[2-(3-hydroxy-5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]ethanimidic acid
Traditional NameN-[2-(3-hydroxy-5-methoxy-1,2-dihydroindol-3-yl)ethyl]ethanimidic acid
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(NCC2(O)CCN=C(C)O)C=C1
InChI Identifier
InChI=1/C13H18N2O3/c1-9(16)14-6-5-13(17)8-15-12-4-3-10(18-2)7-11(12)13/h3-4,7,15,17H,5-6,8H2,1-2H3,(H,14,16)
InChI KeyInChIKey=DWMWOUAIGKAJNF-UHFFFAOYNA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
Biofunction
  • Waste products
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.49 mg/mLALOGPS
logP0.9ALOGPS
logP0.23ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)7.54ChemAxon
pKa (Strongest Basic)4.85ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area74.08 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity69.9 m3·mol-1ChemAxon
Polarizability27.13 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET00711
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB60742
Metagene LinkHMDB60742
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available