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
Similar Structures

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 IDSourceDescriptionView
CE000066MassBankLC-ESI-ITFT Spectrum - 35eV, unspecifiedView Spectra
CE000067MassBankLC-ESI-ITFT Spectrum - 45eV, unspecifiedView Spectra
CE000068MassBankLC-ESI-ITFT Spectrum - 55eV, unspecifiedView Spectra
CE000069MassBankLC-ESI-ITFT Spectrum - 70eV, unspecifiedView Spectra
CE000070MassBankLC-ESI-ITFT Spectrum - -, unspecifiedView Spectra
JP010557MassBankEI-B Spectrum - -, [M]+*View Spectra
PB002163MassBankLC-ESI-QQ Spectrum - 20 eV, unspecifiedView Spectra
PB002164MassBankLC-ESI-QQ Spectrum - 25 eV, unspecifiedView Spectra
PB006021MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
PB006041MassBankLC-ESI-QTOF Spectrum - 15 eV, unspecifiedView Spectra
PB006042MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
PB006043MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ik9-0900000000-9218e2559691129a8d6e2017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0ab9-3394000000-d3f7f4ba883d5f5bdabc2017-10-06View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - , negativesplash10-004i-0900000000-e8a258462f9b922c3bf72017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-03ea-0900000000-bbaa7aafe08efa5dc3012017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00kb-0900000000-6e9f53c92f9b3f9127442017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-01q9-0900000000-f9be5378031284412ee42021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-3a69d1707ac128ff83cb2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-b3f3459ae2e284d826a32017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06y9-3900000000-475a6d103e86d53fde2e2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-f913db2f113ff2f73d082017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-3977a8d4ae142f8ac0c92017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03kc-6900000000-4ed53d992ff5b6e706682017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-e9e4d0ba83478e578c422021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-93f4e0138ab7fe5d70412021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0900000000-ef6ae59e91e658cf298a2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-6326446584297a254a6a2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-5d789e6d48fe029761d82021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-069c-7900000000-591a354d439d1c22c60c2021-09-24View Spectrum

Food Sources

NameGroup
BananaFruit, Tropical fruitsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
(-)-Salsolinol Salsolinol-sulfatehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC10H13NO5S259.051443697 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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