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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:11:48 UTC
Update Date2019-07-23 06:27:48 UTC
HMDB IDHMDB0038849
Secondary Accession Numbers
  • HMDB38849
Metabolite Identification
Common NameMurrayanine
DescriptionMurrayanine is found in herbs and spices. Murrayanine is an alkaloid from the stem bark of Murraya koenigii (curryleaf tree).
Structure
Data?1563863268
Synonyms
ValueSource
1-Methoxy-9H-carbazole-3-carbaldehydeHMDB
1-Methoxy-9H-carbazole-3-carboxaldehyde, 9ciHMDB
3-Formyl-1-methoxycarbazoleHMDB
Chemical FormulaC14H11NO2
Average Molecular Weight225.2426
Monoisotopic Molecular Weight225.078978601
IUPAC Name1-methoxy-9H-carbazole-3-carbaldehyde
Traditional Namemurrayanine
CAS Registry Number723-97-7
SMILES
COC1=CC(C=O)=CC2=C1NC1=CC=CC=C21
InChI Identifier
InChI=1S/C14H11NO2/c1-17-13-7-9(8-16)6-11-10-4-2-3-5-12(10)15-14(11)13/h2-8,15H,1H3
InChI KeyFWNZQNAJETXQPP-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point219 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.023 g/LALOGPS
logP3.07ALOGPS
logP2.65ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)13.48ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area42.09 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity66.52 m³·mol⁻¹ChemAxon
Polarizability24.11 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-002b-0950000000-bc7e1c5d0227cc16adc7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0190000000-5412d62f5a6766753b55JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0690000000-a695e94ba5cf9d4bed2eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-0910000000-26970be37a95c3fcc537JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-acba6115b3b7b04bacfdJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0290000000-c00693e6b1eacaf5a955JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0960000000-70c3beadd80a26ad9cbeJSpectraViewer | 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 IDFDB018286
KNApSAcK IDC00001753
Chemspider ID87533
KEGG Compound IDC09228
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound96942
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .