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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:11:25 UTC
Update Date2019-07-23 06:13:29 UTC
HMDB IDHMDB0033456
Secondary Accession Numbers
  • HMDB33456
Metabolite Identification
Common Name2-Methoxy-3-methyl-9H-carbazole
Description2-Methoxy-3-methyl-9H-carbazole is found in herbs and spices. 2-Methoxy-3-methyl-9H-carbazole is an alkaloid from the seeds of Murraya koenigii (curryleaf tree).
Structure
Data?1563862409
Synonyms
ValueSource
2-Methoxy-3-methylcarbazoleHMDB
Chemical FormulaC14H13NO
Average Molecular Weight211.2591
Monoisotopic Molecular Weight211.099714043
IUPAC Name2-methoxy-3-methyl-9H-carbazole
Traditional Name2-methoxy-3-methyl-9H-carbazole
CAS Registry Number24224-28-0
SMILES
COC1=C(C)C=C2C(NC3=CC=CC=C23)=C1
InChI Identifier
InChI=1S/C14H13NO/c1-9-7-11-10-5-3-4-6-12(10)15-13(11)8-14(9)16-2/h3-8,15H,1-2H3
InChI KeyXYYYPIAQQFQTAN-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
  • Indole
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Ether
  • Azacycle
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • 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 Point225 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.016 g/LALOGPS
logP3.75ALOGPS
logP3.45ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)15.04ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area25.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity64.98 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, Positivesplash10-01ot-0920000000-19338b708ff3d86d1c2bJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0bt9-0941100100-6a44fa5a73a13fdfc745JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0f8a-0900000000-6d200a39b73f62682765JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0190000000-ae5d60c19a191fc2e4a0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0290000000-70e9c6810818c7b2f70eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001l-0900000000-a6f49a0b4f96e518c2eaJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-05d96a0380bc5a9a4a73JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0390000000-cd3505e09cd2c8e54120JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-0900000000-c9fd9090288a388d0325JSpectraViewer | 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 IDFDB011495
KNApSAcK IDC00024673
Chemspider ID9228108
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11052947
PDB IDNot Available
ChEBI ID125206
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.. .