Showing metabocard for Isoquinoline (BMDB0062283)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-07-17 17:25:39 UTC
Update Date2020-04-22 15:51:53 UTC
BMDB IDBMDB0062283
Secondary Accession Numbers
  • BMDB62283
Metabolite Identification
Common NameIsoquinoline
DescriptionIsoquinoline, also known as 3,4-benzopyridine or beta -quinoline, belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. Isoquinoline exists as a solid, possibly soluble (in water), and a very strong basic compound (based on its pKa) molecule.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-BenzazineChEBI
Benzo[c]pyridineChEBI
IsochinolinChEBI
2-AzanaphthaleneHMDB
2-BenzanineHMDB
3,4-BenzopyridineHMDB
benzo(c)PyridineHMDB
BenzopyridineHMDB
beta -QuinolineHMDB
beta-QuinolineHMDB
FEMA 2978HMDB
ISQHMDB
Isoquinoline sulfate (1:1)MeSH, HMDB
Isoquinoline hydrobromideMeSH, HMDB
Isoquinoline hydrochlorideMeSH, HMDB
Isoquinoline hydroiodideMeSH, HMDB
Isoquinoline conjugate acidMeSH, HMDB
Chemical FormulaC9H7N
Average Molecular Weight129.1586
Monoisotopic Molecular Weight129.057849229
IUPAC Nameisoquinoline
Traditional Nameisoquinoline
CAS Registry Number119-65-3
SMILES
C1=CC=C2C=NC=CC2=C1
InChI Identifier
InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
InChI KeyAWJUIBRHMBBTKR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoquinolines and derivatives
Sub ClassNot Available
Direct ParentIsoquinolines and derivatives
Alternative Parents
Substituents
  • Isoquinoline
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
Origin
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point25.5 - 26 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility4.52 mg/mL at 25 °CNot Available
LogP2.08Not Available
Predicted Properties
PropertyValueSource
logP2.14ALOGPS
logP1.75ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)5.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.35 m³·mol⁻¹ChemAxon
Polarizability13.85 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0034244
DrugBank IDDB04329
Phenol Explorer Compound IDNot Available
FooDB IDFDB012557
KNApSAcK IDC00055955
Chemspider ID8098
KEGG Compound IDC06323
BioCyc IDISOQUINOLINE
BiGG IDNot Available
Wikipedia LinkIsoquinoline
METLIN IDNot Available
PubChem Compound8405
PDB IDISQ
ChEBI ID16092
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. [PubMed:29565828 ]