Record Information
Version1.0
Creation date2010-04-08 22:13:28 UTC
Update date2019-11-26 03:15:37 UTC
Primary IDFDB018047
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namexi-Salsolinol
Description(R)-Salsolinol belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives (R)-Salsolinol has been detected, but not quantified in, a few different foods, such as cocoa and cocoa products, cocoa beans (Theobroma cacao), and fruits. This could make (R)-salsolinol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on (R)-Salsolinol.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
(+)-(R)-SalsolinolHMDB
(+)-SalsolinolHMDB
(R)-(+)-SalsolinolHMDB
1-Methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolineHMDB
Salsolinol, (S)-isomerHMDB
1-Methyl-6,7-dihydroxytetrahydroisoquinolineHMDB
Salsolinol hydrobromideHMDB
SalsolinolHMDB
Salsolinol, (+-)-isomerHMDB
Predicted Properties
PropertyValueSource
Water Solubility6.71 g/LALOGPS
logP0.16ALOGPS
logP0.96ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)9.61ChemAxon
pKa (Strongest Basic)8.7ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area52.49 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity51 m³·mol⁻¹ChemAxon
Polarizability19.24 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H13NO2
IUPAC name1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
InChI IdentifierInChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3
InChI KeyIBRKLUSXDYATLG-UHFFFAOYSA-N
Isomeric SMILESCC1NCCC2=C1C=C(O)C(O)=C2
Average Molecular Weight179.2157
Monoisotopic Molecular Weight179.094628665
Classification
Description Belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydroisoquinolines
Sub ClassNot Available
Direct ParentTetrahydroisoquinolines
Alternative Parents
Substituents
  • Tetrahydroisoquinoline
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Benzenoid
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 67.02%; H 7.31%; N 7.82%; O 17.85%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSSalsolinol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ik9-0900000000-ea926c78d9164b4155dfSpectrum
Predicted GC-MSSalsolinol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ab9-3295000000-9789c284ef49e7af9bffSpectrum
Predicted GC-MSSalsolinol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-01q9-0900000000-2c29348adb1dba658757Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-01ot-0900000000-a28325af4d693ae8c614Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-00kb-0900000000-d89b4eb37f9694e3dbb2Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-014i-0900000000-fd496b1ca2ec080ac77bSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-03di-0900000000-2894c6730bbdd8586e0dSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-03di-0900000000-b95a812b67613811248bSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-03di-0900000000-e65251ff89ea89a15814Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-03di-0900000000-ce7a81f09123f28c4b24Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-01ot-0900000000-2e943291c5430f91a8ffSpectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-00kb-0900000000-b73360d52cf5dff31b8dSpectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-01q9-0900000000-2821f1026dd4b464da9dSpectrum
MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-01ot-0900000000-39e018ed344d997de3b0Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-014i-0900000000-9e8d0f4134ccc42a8296Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-00kb-0900000000-b99cb041281370993301Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-01q9-0900000000-5cd66c681b07ac5f232eSpectrum
MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-01ot-0900000000-24e6da15427270ddc80cSpectrum
MS/MSLC-MS/MS Spectrum - 70V, Positivesplash10-03di-0900000000-3755faa761a6e281bf8bSpectrum
MS/MSLC-MS/MS Spectrum - 55V, Positivesplash10-03di-0900000000-be13089127e47b801b60Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-00kb-0900000000-d45c2139d9620f895f41Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-03di-0900000000-ac1497a45bee23a8f884Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-03di-0900000000-513ad144b7edce572a27Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-f913db2f113ff2f73d08Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-726420a5901821528a90Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dl-5900000000-aaac23c6385c30ec14b5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-e9e4d0ba83478e578c42Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDBCB20-H:LDY79-D
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference