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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:09:59 UTC
Update Date2019-07-23 06:13:25 UTC
HMDB IDHMDB0033432
Secondary Accession Numbers
  • HMDB33432
Metabolite Identification
Common Name(R)-Rhazinilam
DescriptionAlkaloidal artifact from Aspidosperma quebracho-blanco (quebracho).
Structure
Data?1563862405
Synonyms
ValueSource
(-)-RhazinilamHMDB
RhazinilamHMDB
Rhazinilam, (8ar*,14ar*)-(+-)-isomerMeSH
Chemical FormulaC19H22N2O
Average Molecular Weight294.3908
Monoisotopic Molecular Weight294.173213336
IUPAC Name(8E)-12-ethyl-8,16-diazatetracyclo[10.6.1.0²,⁷.0¹⁶,¹⁹]nonadeca-1(19),2,4,6,8,17-hexaen-9-ol
Traditional Name(8E)-12-ethyl-8,16-diazatetracyclo[10.6.1.0²,⁷.0¹⁶,¹⁹]nonadeca-1(19),2,4,6,8,17-hexaen-9-ol
CAS Registry Number36193-36-9
SMILES
CCC12CCCN3C=CC(=C13)C1=CC=CC=C1\N=C(O)/CC2
InChI Identifier
InChI=1S/C19H22N2O/c1-2-19-10-5-12-21-13-9-15(18(19)21)14-6-3-4-7-16(14)20-17(22)8-11-19/h3-4,6-7,9,13H,2,5,8,10-12H2,1H3,(H,20,22)
InChI KeyVLQAFTDOIRUYSZ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNot Available
Sub ClassNot Available
Direct ParentBenzenoids
Alternative Parents
Substituents
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Carboxamide group
  • Lactam
  • Secondary carboxylic acid amide
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point214 - 216 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.027 g/LALOGPS
logP4.05ALOGPS
logP4.56ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)7.63ChemAxon
pKa (Strongest Basic)0.93ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.52 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity90.71 m³·mol⁻¹ChemAxon
Polarizability33.35 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, Positivesplash10-016r-0090000000-8436e2e707b1cd7f318cJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0fe0-5009000000-ebefced934037770ab98JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-6f352d58c241f6f98055JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-82fb0542e49ad84900dfJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00b9-9530000000-e7252d322b2678f51666JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-1be6e6323949bb41d545JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0090000000-15bd2de0d5259199fe3dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9020000000-5492a9217abd0309f502JSpectraViewer | 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 IDFDB011470
KNApSAcK IDC00024595
Chemspider ID140859
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound160263
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.. .