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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:54:20 UTC
Update Date2019-01-11 19:47:52 UTC
HMDB IDHMDB0034110
Secondary Accession Numbers
  • HMDB34110
Metabolite Identification
Common NameMurrayacine
DescriptionMurrayacine is found in herbs and spices. Murrayacine is an alkaloid from the stem bark of Murraya koenigii (curryleaf tree).
Structure
Data?1547236072
Synonyms
ValueSource
3,11-dihydro-3,3-dimethylpyrano[3,2-a]Carbazole-5-carboxaldehyde, 9ciHMDB
Indole derivative, 22HMDB
Chemical FormulaC18H15NO2
Average Molecular Weight277.3172
Monoisotopic Molecular Weight277.110278729
IUPAC Name3,3-dimethyl-3H,11H-pyrano[3,2-a]carbazole-5-carbaldehyde
Traditional Name3,3-dimethyl-11H-pyrano[3,2-a]carbazole-5-carbaldehyde
CAS Registry Number27300-29-4
SMILES
CC1(C)OC2=C(C=O)C=C3C(NC4=CC=CC=C34)=C2C=C1
InChI Identifier
InChI=1S/C18H15NO2/c1-18(2)8-7-13-16-14(9-11(10-20)17(13)21-18)12-5-3-4-6-15(12)19-16/h3-10,19H,1-2H3
InChI KeyUBTAPPWQYRWQOH-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassCarbazoles
Direct ParentCarbazoles
Alternative Parents
Substituents
  • Carbazole
  • 2,2-dimethyl-1-benzopyran
  • Benzopyran
  • 1-benzopyran
  • Indole
  • Alkyl aryl ether
  • Aryl-aldehyde
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Ether
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aldehyde
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • 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 Point244 - 245 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0015 g/LALOGPS
logP4.27ALOGPS
logP3.7ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)14.28ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area42.09 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity84.45 m³·mol⁻¹ChemAxon
Polarizability30.87 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, Positivesplash10-01t9-0390000000-4c711a1d93d769f52889JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-074c2343d3e16a3a4e55JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0090000000-5469ab8bd3720b19afebJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xr-4790000000-1c6fd06b64cc4f2600a5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-3990fcbb37e4802c080eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-f57e3f5a531bc18089a0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-1970000000-ebd977e0e545b0a55a9bJSpectraViewer | 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 IDFDB012377
KNApSAcK IDNot Available
Chemspider ID4478152
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5319962
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.. .