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Record Information
Version4.0
Creation Date2009-07-25 00:12:38 UTC
Update Date2017-09-27 08:27:12 UTC
HMDB IDHMDB0013067
Secondary Accession Numbers
  • HMDB13067
Metabolite Identification
Common NameSalsoline-1-carboxylate
DescriptionSalsoline-1-carboxylic acid is a intermidiate metabolite in the synthesis of Salsoline and it can be directly oxidized by certain enzyme. It can also be synthesized through another intermediate metabolite Salsolinol 1-carboxylate via Catechol O-methyltransferase.
Structure
Thumb
Synonyms
ValueSource
1-Methyl-6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acidHMDB
Salsoline-1-carboxylic acidHMDB
SLN-1CHMDB
Chemical FormulaC12H15NO4
Average Molecular Weight237.2518
Monoisotopic Molecular Weight237.100107973
IUPAC Name(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
Traditional Name(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid
CAS Registry Number31758-50-6
SMILES
COC1=C(O)C=C2CCN[C@@](C)(C(O)=O)C2=C1
InChI Identifier
InChI=1S/C12H15NO4/c1-12(11(15)16)8-6-10(17-2)9(14)5-7(8)3-4-13-12/h5-6,13-14H,3-4H2,1-2H3,(H,15,16)/t12-/m1/s1
InChI KeyCJEFWISJWQNPSZ-GFCCVEGCSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassTetrahydroisoquinolines
Direct ParentTetrahydroisoquinolines
Alternative Parents
Substituents
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Tetrahydroisoquinoline
  • Anisole
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Benzenoid
  • Amino acid or derivatives
  • Carboxylic acid salt
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Ether
  • Secondary amine
  • Carboxylic acid
  • Secondary aliphatic amine
  • Carboxylic acid derivative
  • Azacycle
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic zwitterion
  • Organic salt
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.61 g/LALOGPS
logP-0.54ALOGPS
logP-1.2ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)1.23ChemAxon
pKa (Strongest Basic)11.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area78.79 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity61.6 m³·mol⁻¹ChemAxon
Polarizability24.02 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000f-0890000000-411f80ad35ae43b60e5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0930000000-caaffd2729b5ebeaff9cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fr-0900000000-179c45ccd8d34528a89eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0390000000-b28d4c0c2ca3ac1b765eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000l-0790000000-b0800aefd0966c79a5afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0900000000-f41c48731138a98b065bView in MoNA
Biological Properties
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationNot Available
PathwaysNot Available
NameSMPDB/PathwhizKEGG
No entries found
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB029279
KNApSAcK IDNot Available
Chemspider ID5367184
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6999659
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available