6-Sulfatoxymelatonin
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
Structure for 6-Sulfatoxymelatonin
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
External Links
- HMDB
- HMDB0041815
- PubChem
- 65096
- Chemistry Dashboard
- DTXSID40176576
- PeakForestCompound
- 000929
Taxonomy as Metabolite
- Family
- Miscellaneous phytochemical metabolites
- Class
- Miscellaneous phytochemical metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Melatonin | Miscellaneous phytochemicals | Not Available | Not Available | Show 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
Spectra from Phytohub
|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Melatonin | Bell pepper (Capsicum annuum, mild varieties) | Vegetables, Fruit vegetables | Publications | Show | |
| Melatonin | Coffee | Coffee and coffee products | Publications | Show | |
| Melatonin | Common walnut | Nuts | Publications | Show | |
| Melatonin | Corn | Cereals and cereal products | Publications | Show | |
| Melatonin | Grape | Fruit, Berries | Publications | Show | |
| Melatonin | Mustard | Condiments and seasonings | Publications | Show | |
| Melatonin | Pistachio | Nuts | Publications | Show | |
| Melatonin | Red wine | Beverages, Alcoholic | Publications | Show | |
| Melatonin | Strawberry | Fruit, Berries | Publications | Show | |
| Melatonin | Tart cherry | Fruit, Drupes | Publications | Show | |
| Melatonin | Tomato | Vegetables, Fruit vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Melatonin | 6-Sulfatoxymelatonin | human | plasma (major), saliva, urine (major) | host metabolism | Not Available | Not Available | Not Available | C13H16N2O6S | 328.072907417 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|