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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:11:34 UTC
Update Date2019-01-11 19:46:48 UTC
HMDB IDHMDB0033459
Secondary Accession Numbers
  • HMDB33459
Metabolite Identification
Common NameFlazine
DescriptionFlazine is found in beverages. Flazine is an alkaloid from Japanese soy sauce and sake.
Structure
Data?1547236008
Synonyms
ValueSource
1-[5-(Hydroxymethyl)-2-furanyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid, 9ciHMDB
FlazinHMDB
Chemical FormulaC17H12N2O4
Average Molecular Weight308.2882
Monoisotopic Molecular Weight308.079706882
IUPAC Name1-[5-(hydroxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
Traditional Name1-[5-(hydroxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
CAS Registry Number100041-05-2
SMILES
OCC1=CC=C(O1)C1=C2NC3=CC=CC=C3C2=CC(=N1)C(O)=O
InChI Identifier
InChI=1S/C17H12N2O4/c20-8-9-5-6-14(23-9)16-15-11(7-13(19-16)17(21)22)10-3-1-2-4-12(10)18-15/h1-7,18,20H,8H2,(H,21,22)
InChI KeyUSBWYUYKHHILLZ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as harmala alkaloids. These are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassHarmala alkaloids
Sub ClassNot Available
Direct ParentHarmala alkaloids
Alternative Parents
Substituents
  • Harman
  • Pyridoindole
  • Beta-carboline
  • Pyridine carboxylic acid or derivatives
  • Pyridine carboxylic acid
  • Indole or derivatives
  • Indole
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Pyrrole
  • Furan
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point231 - 233 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP2.64ALOGPS
logP2.16ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)3.9ChemAxon
pKa (Strongest Basic)0.28ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area99.35 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity82.05 m³·mol⁻¹ChemAxon
Polarizability32.09 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01p6-0090000000-0deb89f70a9d79179146JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-01w0-7009300000-ecca7acccf29e0231cd1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-0095000000-1263d337948d7d371f36JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-0191000000-598b7ee60742ff605b5eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1190000000-cff9b067455a02de6a04JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0079000000-5e0da435e9075614bcf4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bwi-0091000000-f18ea79c8ce1382efea8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0lec-2190000000-5e89b4135dd0b11d55dcJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011500
KNApSAcK IDNot Available
Chemspider ID4526683
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5377686
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .