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Human Metabolome Database Version 3.5

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Showing metabocard for Norsalsolinol (HMDB06044)

Record Information
Version 3.5
Creation Date 2007-04-12 15:04:35 -0600
Update Date 2013-02-08 17:14:30 -0700
HMDB ID HMDB06044
Secondary Accession Numbers None
Metabolite Identification
Common Name Norsalsolinol
Description Norsalsolinol is a putative metabolic neuromodulators that hs been found to be present in both rat and human brains. It modulates dopaminergic transmission and have been shown to be associated with neurotoxicity within cells and diseases such as alcoholism and Parkinsonism. Norsalsolinol can be synthesized in vivo non-enzymatically by condensation of dopamine with formaldehyde, the oxidized metabolite of methanol.
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. 1,2,3,4-Tetrahydro-6,7-isoquinolinediol
  2. 6,7-Dihydroxy-1,2,3,4-tetrahydroisoquinoline
  3. 6,7-Dihydroxytetrahydroisoquinoline
  4. Tetrahydro-6,7-Isoquinolinediol
Chemical Formula C9H11NO2
Average Molecular Weight 165.1891
Monoisotopic Molecular Weight 165.078978601
IUPAC Name 1,2,3,4-tetrahydroisoquinoline-6,7-diol
Traditional IUPAC Name norsalsolinol
CAS Registry Number 34827-33-3
SMILES OC1=C(O)C=C2CNCCC2=C1
InChI Identifier InChI=1S/C9H11NO2/c11-8-3-6-1-2-10-5-7(6)4-9(8)12/h3-4,10-12H,1-2,5H2
InChI Key MBFUSGLXKQWVDW-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Aromatic Heteropolycyclic Compounds
Class Isoquinolines
Sub Class N/A
Other Descriptors
  • Aromatic Heteropolycyclic Compounds
Substituents
  • 1,2 Diphenol
  • 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 Not Available 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 12 g/L ALOGPS
LogP -0.13 ALOGPS
LogP 0.58 ChemAxon
LogS -1.14 ALOGPS
pKa (strongest acidic) 9.58 ChemAxon
pKa (strongest basic) 8.64 ChemAxon
Hydrogen Acceptor Count 3 ChemAxon
Hydrogen Donor Count 3 ChemAxon
Polar Surface Area 52.49 A2 ChemAxon
Rotatable Bond Count 0 ChemAxon
Refractivity 46.58 ChemAxon
Polarizability 17.28 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 FDB023817
KNApSAcK ID Not Available
Chemspider ID 33891 Link_out
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB06044 Link_out
Metagene Link HMDB06044 Link_out
METLIN ID Not Available
PubChem Compound 36937 Link_out
PDB ID Not Available
ChEBI ID 110006 Link_out
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available