metabolite

Showing entry for 6-Sulfatoxymelatonin

Identification

PhytoHub ID
PHUB001884
Name
6-Sulfatoxymelatonin
Systematic Name
Not Available
Synonyms
  • 6-Hydroxymelatonin sulfate
  • 6-Sulphatoxymelatonin
CAS Number
2208-40-4
Average Mass
328.34
Monoisotopic Mass
328.072907417
Chemical Formula
C13H16N2O6S
IUPAC Name
[3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl]oxidanesulfonic acid
InChI Key
QQEILXDLZRLTME-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19)
SMILES
[H]N(CCC1=CN([H])C2=CC(OS(O)(=O)=O)=C(OC)C=C12)C(C)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.10e-01 g/l
LogS (ALOGPS)
-3.47
LogP (ALOGPS)
-0.40
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
6
Polar Surface Area
117.72
Refractivity
78.25260000000002
Polarizability
32.011715607478266
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-1.3913380034951062
pKa (strongest acidic)
-2.042946160189616
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Miscellaneous phytochemical metabolites
Class
Miscellaneous phytochemical metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
MelatoninMiscellaneous phytochemicalsNot AvailableNot AvailableShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Carboxylic acids and derivatives
Super-class
Organic acids and derivatives
Sub-class
Carboxylic acid derivatives
Direct Parent Name
N-acetyl-2-arylethylamines
Alternative Parent Names
["3-alkylindoles", "Alkyl aryl ethers", "Anisoles", "Arylsulfates", "Azacyclic compounds", "Carbonyl compounds", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Secondary carboxylic acid amides", "Substituted pyrroles", "Sulfuric acid monoesters"]
External Descriptor Annotations
["a small molecule"]
Substituent Names
["3-alkylindole", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Arylsulfate", "Azacycle", "Benzenoid", "Carbonyl group", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Indole", "Indole or derivatives", "N-acetyl-2-arylethylamine", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Pyrrole", "Secondary carboxylic acid amide", "Substituted pyrrole", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
MelatoninBell pepper (Capsicum annuum, mild varieties)Vegetables, Fruit vegetables PublicationsShow
MelatoninCoffeeCoffee and coffee products PublicationsShow
MelatoninCommon walnutNuts PublicationsShow
MelatoninCornCereals and cereal products PublicationsShow
MelatoninGrapeFruit, Berries PublicationsShow
MelatoninMustardCondiments and seasonings PublicationsShow
MelatoninPistachioNuts PublicationsShow
MelatoninRed wineBeverages, Alcoholic PublicationsShow
MelatoninStrawberryFruit, Berries PublicationsShow
MelatoninTart cherryFruit, Drupes PublicationsShow
MelatoninTomatoVegetables, Fruit vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Melatonin 6-Sulfatoxymelatoninhumanplasma (major), saliva, urine (major)host metabolismNot AvailableNot AvailableNot AvailableC13H16N2O6S328.072907417 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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