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Human Metabolome Database Version 3.5

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Showing metabocard for (-)-Salsoline (HMDB12469)

Record Information
Version 3.5
Creation Date 2009-07-24 18:01:10 -0600
Update Date 2013-02-08 17:29:11 -0700
HMDB ID HMDB12469
Secondary Accession Numbers None
Metabolite Identification
Common Name (-)-Salsoline
Description (-)-Salsoline is a compound that crystallizes from alcohol solution, melts at 221 oC, soluble in hot alcohol and chloroform; used in medicine as an antihypertensive agent. Salsoline as well as salsolinol were found in male alcoholic inpatients's urine and lumbar cerebrospinal fluid when patients were still intoxicated after a heavy alcohol debauch and after they had been inpatients and off alcohol for one week.There was a wide interindividual variation and no statistical significant difference in the levels between the first and second sampling in CSF or urine.[PMID: 6935920 Link_out].
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. (1S)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol
  2. Salsoline
Chemical Formula C11H15NO2
Average Molecular Weight 193.2423
Monoisotopic Molecular Weight 193.110278729
IUPAC Name (1S)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol
Traditional IUPAC Name (1S)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol
CAS Registry Number 89-31-6
SMILES COC1=CC2=C(CCN[C@H]2C)C=C1O
InChI Identifier InChI=1S/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3/t7-/m0/s1
InChI Key YTPRLBGPGZHUPD-ZETCQYMHSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Aromatic Heteropolycyclic Compounds
Class Isoquinolines
Sub Class N/A
Other Descriptors
  • Aromatic Heteropolycyclic Compounds
  • Methoxyphenols and Derivatives
Substituents
  • Alkyl Aryl Ether
  • Anisole
  • Phenol
  • Phenol Derivative
  • Secondary Aliphatic Amine (Dialkylamine)
Direct Parent Isoquinolines
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point 221.5 °C Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
Water Solubility 2.51 g/L ALOGPS
LogP 0.92 ALOGPS
LogP 1.14 ChemAxon
LogS -1.89 ALOGPS
pKa (strongest acidic) 10.1 ChemAxon
pKa (strongest basic) 9.07 ChemAxon
Hydrogen Acceptor Count 3 ChemAxon
Hydrogen Donor Count 2 ChemAxon
Polar Surface Area 41.49 A2 ChemAxon
Rotatable Bond Count 1 ChemAxon
Refractivity 55.48 ChemAxon
Polarizability 21.3 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge 1 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations Not Available
Biofluid Locations Not Available
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB029079
KNApSAcK ID Not Available
Chemspider ID 390808 Link_out
KEGG Compound ID C09640 Link_out
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB12469 Link_out
Metagene Link HMDB12469 Link_out
METLIN ID Not Available
PubChem Compound 442356 Link_out
PDB ID Not Available
ChEBI ID 761542 Link_out
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available