Salsolinol-sulfate
Showing entry for Salsolinol-sulfate
Identification
- PhytoHub ID
- PHUB001950
- Name
- Salsolinol-sulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 259.28
- Monoisotopic Mass
- 259.051443697
- Chemical Formula
- C10H13NO5S
- IUPAC Name
- [(1S)-7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]oxidanesulfonic acid
- InChI Key
- DFPNWHGWIXZYTR-LURJTMIESA-N
- InChI Identifier
InChI=1S/C10H13NO5S/c1-6-8-5-9(12)10(16-17(13,14)15)4-7(8)2-3-11-6/h4-6,11-12H,2-3H2,1H3,(H,13,14,15)/t6-/m0/s1
- SMILES
C[C@@H]1NCCC2=C1C=C(O)C(OS(O)(=O)=O)=C2
- Structure
Structure for Salsolinol-sulfate
Calculated Properties
- Solubility (ALOGPS)
- 1.40e+00 g/l
- LogS (ALOGPS)
- -2.27
- LogP (ALOGPS)
- -1.08
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 2
- Polar Surface Area
- 95.86
- Refractivity
- 60.988000000000014
- Polarizability
- 24.648012227937702
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 8.514430187268085
- pKa (strongest acidic)
- -2.0760512044341493
- Number of Rings
- 2
- 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
- Miscellaneous N-containing compound metabolites
- Sub-class
- Unspecified
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| (-)-Salsolinol | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Tetrahydroisoquinolines
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Not Available
- Direct Parent Name
- Tetrahydroisoquinolines
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Aralkylamines", "Arylsulfates", "Azacyclic compounds", "Dialkylamines", "Hydrocarbon derivatives", "Organic oxides", "Organooxygen compounds", "Organopnictogen compounds", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Amine", "Aralkylamine", "Aromatic heteropolycyclic compound", "Arylsulfate", "Azacycle", "Benzenoid", "Hydrocarbon derivative", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Secondary aliphatic amine", "Secondary amine", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester", "Tetrahydroisoquinoline"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| (-)-Salsolinol | Banana | Fruit, Tropical fruits | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| (-)-Salsolinol | Salsolinol-sulfate | human | urine | host metabolism | Not Available | Not Available | Not Available | C10H13NO5S | 259.051443697 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|