Human Metabolome Database Version 3.5

Showing metabocard for Salsoline-1-carboxylate (HMDB13067)

Record Information
Version 3.5
Creation Date 2009-07-24 18:12:38 -0600
Update Date 2013-05-13 17:09:30 -0600
HMDB ID HMDB13067
Secondary Accession Numbers None
Metabolite Identification
Common Name Salsoline-1-carboxylate
Description Salsoline-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
Download: MOL | SDF | PDB | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. 1-Methyl-6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
  2. Salsoline-1-carboxylic acid
  3. SLN-1C
Chemical Formula C12H15NO4
Average Molecular Weight 237.2518
Monoisotopic Molecular Weight 237.100107973
IUPAC Name (1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
Traditional IUPAC Name (1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid
CAS Registry Number 31758-50-6
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 Key CJEFWISJWQNPSZ-GFCCVEGCSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Amino Acids, Peptides, and Analogues
Class Amino Acids and Derivatives
Sub Class Alpha Amino Acids and Derivatives
Other Descriptors
  • Aromatic Heteropolycyclic Compounds
Substituents
  • Alkyl Aryl Ether
  • Anisole
  • Carboxylic Acid Salt
  • Hydroxyquinoline
  • Isoquinoline
  • Methoxyphenol
  • Phenol
  • Phenol Derivative
  • Secondary Aliphatic Amine (Dialkylamine)
Direct Parent Alpha Amino Acids and Derivatives
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 4.61 g/L ALOGPS
LogP -0.54 ALOGPS
LogP -1.2 ChemAxon
LogS -1.71 ALOGPS
pKa (strongest acidic) 1.23 ChemAxon
pKa (strongest basic) 11.89 ChemAxon
Hydrogen Acceptor Count 5 ChemAxon
Hydrogen Donor Count 3 ChemAxon
Polar Surface Area 78.79 A2 ChemAxon
Rotatable Bond Count 2 ChemAxon
Refractivity 61.6 ChemAxon
Polarizability 24.02 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge 0 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
DrugBank Metabolite ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB029279
KNApSAcK ID Not Available
Chemspider ID 5367184 Link_out
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB13067 Link_out
Metagene Link HMDB13067 Link_out
METLIN ID Not Available
PubChem Compound 6999659 Link_out
PDB ID Not Available
ChEBI ID Not Available
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available