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Showing Compound (R)-1,2-Dimethyl-5,6-dihydroxy-tetrahydroisoquinoline (FDB029092)

Record Information
Version1.0
Creation date2011-09-21 01:49:59 UTC
Update date2015-07-21 06:59:37 UTC
Primary IDFDB029092
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(R)-1,2-Dimethyl-5,6-dihydroxy-tetrahydroisoquinoline
DescriptionThis compound is a derivative of Tetrahydroisoquinoline, which is involved in the Tyrosine metabolism as a reaction product of S-adenosyl L-methionine with salsolinol Tetrahydroisoquinoline derivatives may be formed in the body as metabolites of some drugs, and this was once thought to be involved in the development of alcoholism.This theory has now been discredited and is no longer generally accepted by the scientific community, but endogenous production of neurotoxic tetrahydroisoquinoline derivatives such as norsalsolinol continue to be investigated as possible causes for some conditions such as Parkinson's disease. [HMDB]
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility26.6 g/LALOGPS
logP1.21ALOGPS
logP1.59ChemAxon
logS-0.86ALOGPS
pKa (Strongest Acidic)6.88ChemAxon
pKa (Strongest Basic)10.33ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area43.7 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity56.29 m³·mol⁻¹ChemAxon
Polarizability21.23 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H15NO2
IUPAC name(1R)-1,2-dimethyl-1,2,3,4-tetrahydroisoquinoline-5,6-diol
InChI IdentifierInChI=1S/C11H15NO2/c1-7-8-3-4-10(13)11(14)9(8)5-6-12(7)2/h3-4,7,13-14H,5-6H2,1-2H3/t7-/m1/s1
InChI KeyAASFZUCQPYZSBW-SSDOTTSWSA-N
Isomeric SMILESC[C@H]1N(C)CCC2=C1C=CC(O)=C2O
Average Molecular Weight193.2423
Monoisotopic Molecular Weight193.110278729
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-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Benzenoid
  • Tertiary amine
  • Tertiary aliphatic amine
  • Azacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(R)-1,2-Dimethyl-5,6-dihydroxy-tetrahydroisoquinoline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-0900000000-682fc18f1b85ec0d7f84Spectrum
Predicted GC-MS(R)-1,2-Dimethyl-5,6-dihydroxy-tetrahydroisoquinoline, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-3496000000-53986f23ec3c5bee1387Spectrum
Predicted GC-MS(R)-1,2-Dimethyl-5,6-dihydroxy-tetrahydroisoquinoline, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(R)-1,2-Dimethyl-5,6-dihydroxy-tetrahydroisoquinoline, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-630f003fbd29862656db2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-1900000000-0309965bdf32bc5fd8b92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00g1-4900000000-6c1a76060fd6af3b82f02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-550798399b578a198d462017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-9c2273696c8e97bb1bfb2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0adi-1900000000-06fc163eab8f390bbab12017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-2bc866e91e6ba6f5de202021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-1900000000-4573938bb6a41838664b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k9f-2900000000-04a2bfd22c388c6b772f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-5326ed117e0a68853a6c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-53e78e7bad79a025b6642021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-0900000000-b6fb820559b3ba0f194b2021-09-24View Spectrum
NMRNot Available
ChemSpider ID30776614
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID53481438
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB12484
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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
Processing...
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