Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:11:25 UTC
Update Date2022-03-07 02:53:43 UTC
HMDB IDHMDB0033456
Secondary Accession Numbers
  • HMDB33456
Metabolite Identification
Common Name2-Methoxy-3-methyl-9H-carbazole
Description2-Methoxy-3-methyl-9H-carbazole belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. 2-Methoxy-3-methyl-9H-carbazole has been detected, but not quantified in, herbs and spices. This could make 2-methoxy-3-methyl-9H-carbazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methoxy-3-methyl-9H-carbazole.
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
Description Belongs to the class of organic compounds known as carbazoles. Carbazoles 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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point225 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+148.31831661259
DarkChem[M-H]-149.35131661259
DeepCCS[M-2H]-187.7530932474
DeepCCS[M+Na]+163.31530932474
AllCCS[M+H]+145.232859911
AllCCS[M+H-H2O]+140.932859911
AllCCS[M+NH4]+149.232859911
AllCCS[M+Na]+150.432859911
AllCCS[M-H]-150.832859911
AllCCS[M+Na-2H]-150.232859911
AllCCS[M+HCOO]-149.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methoxy-3-methyl-9H-carbazoleCOC1=C(C)C=C2C(NC3=CC=CC=C23)=C13195.4Standard polar33892256
2-Methoxy-3-methyl-9H-carbazoleCOC1=C(C)C=C2C(NC3=CC=CC=C23)=C12168.8Standard non polar33892256
2-Methoxy-3-methyl-9H-carbazoleCOC1=C(C)C=C2C(NC3=CC=CC=C23)=C12209.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methoxy-3-methyl-9H-carbazole,1TMS,isomer #1COC1=CC2=C(C=C1C)C1=CC=CC=C1N2[Si](C)(C)C2411.9Semi standard non polar33892256
2-Methoxy-3-methyl-9H-carbazole,1TMS,isomer #1COC1=CC2=C(C=C1C)C1=CC=CC=C1N2[Si](C)(C)C2141.8Standard non polar33892256
2-Methoxy-3-methyl-9H-carbazole,1TBDMS,isomer #1COC1=CC2=C(C=C1C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C2606.5Semi standard non polar33892256
2-Methoxy-3-methyl-9H-carbazole,1TBDMS,isomer #1COC1=CC2=C(C=C1C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C2347.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ot-0920000000-19338b708ff3d86d1c2b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole LC-ESI-qTof , Positive-QTOFsplash10-0bt9-0941100100-6a44fa5a73a13fdfc7452017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole , positive-QTOFsplash10-0f8a-0900000000-6d200a39b73f626827652017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole 10V, Positive-QTOFsplash10-03di-0190000000-ae5d60c19a191fc2e4a02016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole 20V, Positive-QTOFsplash10-03di-0290000000-70e9c6810818c7b2f70e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole 40V, Positive-QTOFsplash10-001l-0900000000-a6f49a0b4f96e518c2ea2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole 10V, Negative-QTOFsplash10-03di-0090000000-05d96a0380bc5a9a4a732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole 20V, Negative-QTOFsplash10-03di-0390000000-cd3505e09cd2c8e541202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole 40V, Negative-QTOFsplash10-01ox-0900000000-c9fd9090288a388d03252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole 10V, Negative-QTOFsplash10-03di-0090000000-41ef03ed480a1f3d00702021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole 20V, Negative-QTOFsplash10-03di-0390000000-a0e21dcdb2bbd84ea4d82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole 40V, Negative-QTOFsplash10-0006-0900000000-7103af2de67a92e1dfa02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole 10V, Positive-QTOFsplash10-03di-0090000000-b5bbb36cc3aa078cd7b12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole 20V, Positive-QTOFsplash10-03di-0090000000-b5bbb36cc3aa078cd7b12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-3-methyl-9H-carbazole 40V, Positive-QTOFsplash10-0931-0910000000-9968e19f65aff53df11c2021-09-24Wishart LabView Spectrum
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
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents 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.. .