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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:12:38 UTC
Update Date2017-12-07 02:39:02 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
SynonymsNot Available
Chemical FormulaC12H15NO4
Average Molecular Weight237.2518
Monoisotopic Molecular Weight237.100107973
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number31758-50-6
SMILESNot Available
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
ClassificationNot classified
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 PropertiesNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-0900000000-8c59ee94927b59036d93View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-03xs-5292000000-49da69ce59df6e06d2c7View in MoNA
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
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