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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:16:26 UTC
Update Date2019-01-11 19:59:34 UTC
HMDB IDHMDB0040698
Secondary Accession Numbers
  • HMDB40698
Metabolite Identification
Common NameMurrayanol
DescriptionMurrayanol is found in herbs and spices. Murrayanol is an alkaloid from seeds of Murraya koenigii (curry leaf tree).
Structure
Data?1547236774
Synonyms
ValueSource
Murrayanol?HMDB
Chemical FormulaC24H29NO2
Average Molecular Weight363.4926
Monoisotopic Molecular Weight363.219829177
IUPAC Name1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7-methoxy-6-methyl-9H-carbazol-2-ol
Traditional Name1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7-methoxy-6-methyl-9H-carbazol-2-ol
CAS Registry Number144525-81-5
SMILES
COC1=CC2=C(C=C1C)C1=C(N2)C(C\C=C(/C)CCC=C(C)C)=C(O)C=C1
InChI Identifier
InChI=1S/C24H29NO2/c1-15(2)7-6-8-16(3)9-10-19-22(26)12-11-18-20-13-17(4)23(27-5)14-21(20)25-24(18)19/h7,9,11-14,25-26H,6,8,10H2,1-5H3/b16-9+
InChI KeyRTEIBQDXHHQYRJ-CXUHLZMHSA-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
  • Aromatic monoterpenoid
  • Hydroxyindole
  • Monoterpenoid
  • Indole
  • Anisole
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Ether
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organooxygen 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 Point161 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0004 g/LALOGPS
logP6.78ALOGPS
logP6.53ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)8.93ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area45.25 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity115 m³·mol⁻¹ChemAxon
Polarizability43.56 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, Positivesplash10-0005-6395000000-70e77d49a47c000cc795JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-5109600000-dbdf8cc395e23724a4f3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0119000000-c43f705888756af726dcJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-07i6-6594000000-0af7728ea12d5e624f5dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9121000000-360af102eed9adb2ccb1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-491a83dfb99e0f965784JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0009000000-bfa68556170b4f826fbdJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-015a-0569000000-d75114f92569f8c13c40JSpectraViewer | 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 IDFDB020500
KNApSAcK IDNot Available
Chemspider ID8151562
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9975970
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.. .