Showing metabocard for (S)-N-Methylsalsolinol (BMDB0003892)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:06:29 UTC
Update Date2020-04-22 15:12:52 UTC
BMDB IDBMDB0003892
Secondary Accession Numbers
  • BMDB03892
Metabolite Identification
Common Name(S)-N-Methylsalsolinol
Description(S)-N-Methylsalsolinol, also known as 1,2-ddtiq, 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 (S)-N-Methylsalsolinol.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(R)-Isomer OF 1,2-dimethyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolineMeSH
1,2-DDTIQMeSH
1,2-Dimethyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolineMeSH
HBR(R)-Isomer OF 1,2-dimethyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolineMeSH
HBR(S)-Isomer OF 1,2-dimethyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolineMeSH
N-Methyl-(S)-salsolinolHMDB
N-MethylsalsolinolHMDB
Chemical FormulaC11H15NO2
Average Molecular Weight193.2423
Monoisotopic Molecular Weight193.110278729
IUPAC Name(1S)-1,2-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Traditional NameN-methylsalsolinol
CAS Registry Number53622-85-8
SMILES
C[C@@H]1N(C)CCC2=CC(O)=C(O)C=C12
InChI Identifier
InChI=1S/C11H15NO2/c1-7-9-6-11(14)10(13)5-8(9)3-4-12(7)2/h5-7,13-14H,3-4H2,1-2H3/t7-/m0/s1
InChI KeyRKMGOUZXGHZLBJ-ZETCQYMHSA-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
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • 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
logP1.23ALOGPS
logP1.59ChemAxon
logS-0.94ALOGPS
pKa (Strongest Acidic)6.92ChemAxon
pKa (Strongest Basic)10.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area43.7 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity56.29 m³·mol⁻¹ChemAxon
Polarizability21.36 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 IDHMDB0003892
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023244
KNApSAcK IDNot Available
Chemspider ID110618
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound124148
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available