Showing metabocard for (R)-Salsolinol (BMDB0005199)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:15:37 UTC
Update Date2020-04-22 15:15:25 UTC
BMDB IDBMDB0005199
Secondary Accession Numbers
  • BMDB05199
Metabolite Identification
Common Name(R)-Salsolinol
Description(R)-Salsolinol belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. Based on a literature review a significant number of articles have been published on (R)-Salsolinol.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(+)-(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
Chemical FormulaC10H13NO2
Average Molecular Weight179.2157
Monoisotopic Molecular Weight179.094628665
IUPAC Name1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Traditional Name(+)-salsolinol
CAS Registry Number525-72-4
SMILES
CC1NCCC2=C1C=C(O)C(O)=C2
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
InChI KeyIBRKLUSXDYATLG-UHFFFAOYSA-N
Chemical Taxonomy
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
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0005199
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018047
KNApSAcK IDNot Available
Chemspider ID49181
KEGG Compound IDC09642
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54456
PDB IDNot Available
ChEBI ID123715
References
Synthesis ReferenceKovacs, Odon; Fodor, Gabor. The synthesis of tetrahydroisoquinoline alkaloids under physiological conditions. Chemische Berichte (1951), 84 795-801.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available