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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:51:56 UTC
Update Date2019-01-11 20:00:38 UTC
HMDB IDHMDB0041200
Secondary Accession Numbers
  • HMDB41200
Metabolite Identification
Common NameDehydroxymethylflazine
DescriptionDehydroxymethylflazine is found in blackcurrant. Dehydroxymethylflazine is from blackcurrant (Ribes nigrum) (Grossulariaceae).
Structure
Data?1547236837
Synonyms
ValueSource
1-(2-Furanyl)-9H-pyrido[3,4-b]indole-3-carboxylic acidHMDB
1-(2-Furyl)-9H-pyrido(3,4-b)indole-3-carboxylic acidHMDB
1-(2-Furyl)pyrido(3,4-b)indole-3-carboxylic acidHMDB
Chemical FormulaC16H10N2O3
Average Molecular Weight278.2622
Monoisotopic Molecular Weight278.069142196
IUPAC Name1-(furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
Traditional Name1-(furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CAS Registry Number76135-36-9
SMILES
OC(=O)C1=NC(C2=CC=CO2)=C2NC3=CC=CC=C3C2=C1
InChI Identifier
InChI=1S/C16H10N2O3/c19-16(20)12-8-10-9-4-1-2-5-11(9)17-14(10)15(18-12)13-6-3-7-21-13/h1-8,17H,(H,19,20)
InChI KeyLTTIWDNLMMLJOI-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
  • Beta-carboline
  • Pyridoindole
  • Indole
  • Indole or derivatives
  • Pyridine carboxylic acid
  • Pyridine carboxylic acid or derivatives
  • Pyridine
  • Benzenoid
  • Furan
  • Heteroaromatic compound
  • Pyrrole
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Carboxylic acid
  • Oxacycle
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

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
Water Solubility0.074 g/LALOGPS
logP3.36ALOGPS
logP3.01ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.9ChemAxon
pKa (Strongest Basic)0.31ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area79.12 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity75.35 m³·mol⁻¹ChemAxon
Polarizability28.79 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, Positivesplash10-0in9-1090000000-b8ac0b7cb73278776082JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9074000000-1d23a98378bf7f3d140cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-0090000000-7b485c676f0743e63e50JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03fr-0090000000-f66fa3c938036add9497JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uyr-1190000000-ce52efd1d739765e5d50JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-a175ebd335accba2b0a6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0560-0090000000-1e69fe205a1f4ffb906aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zgj-0090000000-19fdf8160961162351aaJSpectraViewer | 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 IDFDB021099
KNApSAcK IDNot Available
Chemspider ID4589673
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5488120
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.. .