(-)-Salsolinol
precursor
Showing entry for (-)-Salsolinol
Identification
- PhytoHub ID
- PHUB000834
- Name
- (-)-Salsolinol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 179.219
- Monoisotopic Mass
- 179.094628663
- Chemical Formula
- C10H13NO2
- IUPAC Name
- (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
- InChI Key
- IBRKLUSXDYATLG-LURJTMIESA-N
- InChI Identifier
InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1
- SMILES
C[C@@H]1NCCC2=CC(O)=C(O)C=C12
- Structure
Structure for (-)-Salsolinol
Calculated Properties
- Solubility (ALOGPS)
- 6.71e+00 g/l
- LogS (ALOGPS)
- -1.43
- LogP (ALOGPS)
- 0.16
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 0
- Polar Surface Area
- 52.489999999999995
- Refractivity
- 50.99620000000001
- Polarizability
- 19.369291433266163
- Formal Charge
- 0
- Physiological Charge
- 1
- pKa (strongest basic)
- 8.492597186151377
- pKa (strongest acidic)
- 9.52443980965133
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Miscellaneous N-containing compounds
- Sub-class
- Not Available
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", "Azacyclic compounds", "Dialkylamines", "Hydrocarbon derivatives", "Organooxygen compounds", "Organopnictogen compounds"]
- External Descriptor Annotations
- ["Isoquinoline alkaloids", "isoquinolines"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Amine", "Aralkylamine", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Hydrocarbon derivative", "Organic nitrogen compound", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Secondary aliphatic amine", "Secondary amine", "Tetrahydroisoquinoline"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| CE000066 | MassBank | LC-ESI-ITFT Spectrum - 35eV, unspecified | View Spectra |
| CE000067 | MassBank | LC-ESI-ITFT Spectrum - 45eV, unspecified | View Spectra |
| CE000068 | MassBank | LC-ESI-ITFT Spectrum - 55eV, unspecified | View Spectra |
| CE000069 | MassBank | LC-ESI-ITFT Spectrum - 70eV, unspecified | View Spectra |
| CE000070 | MassBank | LC-ESI-ITFT Spectrum - -, unspecified | View Spectra |
| JP010557 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| PB002163 | MassBank | LC-ESI-QQ Spectrum - 20 eV, unspecified | View Spectra |
| PB002164 | MassBank | LC-ESI-QQ Spectrum - 25 eV, unspecified | View Spectra |
| PB006021 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
| PB006041 | MassBank | LC-ESI-QTOF Spectrum - 15 eV, unspecified | View Spectra |
| PB006042 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
| PB006043 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, unspecified | View Spectra |
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 |
|---|