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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:06 UTC
Update Date2019-07-23 06:06:08 UTC
HMDB IDHMDB0030320
Secondary Accession Numbers
  • HMDB30320
Metabolite Identification
Common NameMukonine
DescriptionMukonine is found in herbs and spices. Mukonine is an alkaloid from the stem bark of Murraya koenigii (curryleaf tree
Structure
Data?1563861968
Synonyms
ValueSource
9H-Carbazole-3-carboxylic acid, 1-methoxy-, methyl esterHMDB
Chemical FormulaC15H13NO3
Average Molecular Weight255.2686
Monoisotopic Molecular Weight255.089543287
IUPAC Namemethyl 1-methoxy-9H-carbazole-3-carboxylate
Traditional Namemethyl 1-methoxy-9H-carbazole-3-carboxylate
CAS Registry Number23523-94-6
SMILES
COC(=O)C1=CC2=C(NC3=CC=CC=C23)C(OC)=C1
InChI Identifier
InChI=1S/C15H13NO3/c1-18-13-8-9(15(17)19-2)7-11-10-5-3-4-6-12(10)16-14(11)13/h3-8,16H,1-2H3
InChI KeyGIKICDROPGNERQ-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
  • Indolecarboxylic acid
  • Indolecarboxylic acid derivative
  • M-methoxybenzoic acid or derivatives
  • Indole
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Heteroaromatic compound
  • Methyl ester
  • Pyrrole
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Ether
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point198 - 200 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.058 g/LALOGPS
logP3.55ALOGPS
logP2.94ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)13.31ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area51.32 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity71.96 m³·mol⁻¹ChemAxon
Polarizability27.47 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, Positivesplash10-00dj-1590000000-167c849992a193193f9eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-cd03438f6de3f28a504cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-0290000000-9c9037ea11696f132c65JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01bd-0930000000-713f187eca5e458ee29eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-3ca304cf3bbbba002500JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-3c8e770d1c6e3d05d35eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abl-1980000000-a26ad260b4614ad87b2cJSpectraViewer | 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 IDFDB002162
KNApSAcK IDC00026818
Chemspider ID4478115
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5319913
PDB IDNot Available
ChEBI ID503269
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.. .