Dopamine 3-O-sulfate
biomarker
Showing entry for Dopamine 3-O-sulfate
Identification
- PhytoHub ID
- PHUB001951
- Name
- Dopamine 3-O-sulfate
- Systematic Name
- Not Available
- Synonyms
- Dopamine 3-sulfate
- CAS Number
- 51317-41-0
- Average Mass
- 233.24
- Monoisotopic Mass
- 233.035793632
- Chemical Formula
- C8H11NO5S
- IUPAC Name
- [5-(2-aminoethyl)-2-hydroxyphenyl]oxidanesulfonic acid
- InChI Key
- NZKRYJGNYPYXJZ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)
- SMILES
NCCC1=CC(OS(O)(=O)=O)=C(O)C=C1
- Structure
Structure for Dopamine 3-O-sulfate
Calculated Properties
- Solubility (ALOGPS)
- 4.06e+00 g/l
- LogS (ALOGPS)
- -1.76
- LogP (ALOGPS)
- -1.22
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 4
- Polar Surface Area
- 109.85
- Refractivity
- 53.24
- Polarizability
- 21.31487570005007
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 9.690975470011407
- pKa (strongest acidic)
- -2.0656130835308564
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- N-containing compound metabolites
- Class
- Amine 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
- ["1-hydroxy-2-unsubstituted benzenoids", "2-arylethylamines", "Aralkylamines", "Hydrocarbon derivatives", "Monoalkylamines", "Organic oxides", "Organooxygen compounds", "Organopnictogen compounds", "Phenethylamines", "Phenoxy compounds", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- ["aryl sulfate"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "2-arylethylamine", "Amine", "Aralkylamine", "Aromatic homomonocyclic compound", "Benzenoid", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenethylamine", "Phenol", "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