Showing metabocard for Salsolinol 1-carboxylate (BMDB0096016)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 16:59:49 UTC
Update Date2020-04-22 18:55:32 UTC
BMDB IDBMDB0096016
Secondary Accession Numbers
  • BMDB96016
Metabolite Identification
Common NameSalsolinol 1-carboxylate
DescriptionSalsolinol 1-carboxylate belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. Based on a literature review very few articles have been published on Salsolinol 1-carboxylate.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Salsolinol 1-carboxylic acidGenerator
1-Methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acidHMDB
SAL-1CHMDB
Salsolinol-1-carboxylic acidHMDB, Generator
(1S)-6,7-Dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylateGenerator
Chemical FormulaC11H13NO4
Average Molecular Weight223.2252
Monoisotopic Molecular Weight223.084457909
IUPAC Name(1S)-6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
Traditional Name(1S)-6,7-dihydroxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
C[C@@]1(NCCC2=C1C=C(O)C(O)=C2)C(O)=O
InChI Identifier
InChI=1S/C11H13NO4/c1-11(10(15)16)7-5-9(14)8(13)4-6(7)2-3-12-11/h4-5,12-14H,2-3H2,1H3,(H,15,16)/t11-/m0/s1
InChI KeyXHGLVMDBZZZXDP-NSHDSACASA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydroisoquinolines
Sub ClassNot Available
Direct ParentTetrahydroisoquinolines
Alternative Parents
Substituents
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Tetrahydroisoquinoline
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Benzenoid
  • Amino acid or derivatives
  • Carboxylic acid salt
  • Amino acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Azacycle
  • Organonitrogen compound
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organic oxide
  • Organic nitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic zwitterion
  • Carbonyl group
  • Organic salt
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.15ALOGPS
logP-1.4ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)1.14ChemAxon
pKa (Strongest Basic)8.56ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area89.79 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity57.12 m³·mol⁻¹ChemAxon
Polarizability22.05 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0013068
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029280
KNApSAcK IDNot Available
Chemspider ID5412232
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7055179
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available