3-Methoxytyramine sulfate
Showing entry for 3-Methoxytyramine sulfate
Identification
- PhytoHub ID
- PHUB001958
- Name
- 3-Methoxytyramine sulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 247.27
- Monoisotopic Mass
- 247.051443697
- Chemical Formula
- C9H13NO5S
- IUPAC Name
- [4-(2-aminoethyl)-2-methoxyphenyl]oxidanesulfonic acid
- InChI Key
- ORZHQEJEAKXCJA-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H13NO5S/c1-14-9-6-7(4-5-10)2-3-8(9)15-16(11,12)13/h2-3,6H,4-5,10H2,1H3,(H,11,12,13)
- SMILES
COC1=CC(CCN)=CC=C1OS(O)(=O)=O
- Structure
Structure for 3-Methoxytyramine sulfate
Calculated Properties
- Solubility (ALOGPS)
- 8.32e-01 g/l
- LogS (ALOGPS)
- -2.47
- LogP (ALOGPS)
- -1.06
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 5
- Polar Surface Area
- 98.85000000000001
- Refractivity
- 57.722300000000004
- Polarizability
- 23.415121096398167
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 9.77317134350388
- pKa (strongest acidic)
- -1.9812815045477903
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
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 | |
|---|---|---|---|---|
| Dopamine | N-containing compounds | Amines | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organic sulfuric acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Arylsulfates
- Direct Parent Name
- Phenylsulfates
- Alternative Parent Names
- ["2-arylethylamines", "Alkyl aryl ethers", "Anisoles", "Aralkylamines", "Hydrocarbon derivatives", "Methoxybenzenes", "Monoalkylamines", "Organic oxides", "Organopnictogen compounds", "Phenethylamines", "Phenoxy compounds", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["2-arylethylamine", "Alkyl aryl ether", "Amine", "Anisole", "Aralkylamine", "Aromatic homomonocyclic compound", "Benzenoid", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocyclic benzene moiety", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenethylamine", "Phenol ether", "Phenoxy compound", "Phenylsulfate", "Primary aliphatic amine", "Primary amine", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]
Spectra from Phytohub
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found