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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:36 UTC
Update Date2019-07-23 06:11:43 UTC
HMDB IDHMDB0032758
Secondary Accession Numbers
  • HMDB32758
Metabolite Identification
Common NameEthyl 3-methyl-9H-carbazole-9-carboxylate
DescriptionEthyl 3-methyl-9H-carbazole-9-carboxylate, also known as 9-carbethoxy-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. Ethyl 3-methyl-9H-carbazole-9-carboxylate is possibly neutral. Outside of the human body, Ethyl 3-methyl-9H-carbazole-9-carboxylate has been detected, but not quantified in, herbs and spices. This could make ethyl 3-methyl-9H-carbazole-9-carboxylate a potential biomarker for the consumption of these foods.
Structure
Data?1563862303
Synonyms
ValueSource
Ethyl 3-methyl-9H-carbazole-9-carboxylic acidGenerator
9-Carbethoxy-3-methyl-9H-carbazoleHMDB
Chemical FormulaC16H15NO2
Average Molecular Weight253.2958
Monoisotopic Molecular Weight253.110278729
IUPAC Nameethyl 3-methyl-9H-carbazole-9-carboxylate
Traditional Nameethyl 3-methylcarbazole-9-carboxylate
CAS Registry NumberNot Available
SMILES
CCOC(=O)N1C2=CC=CC=C2C2=C1C=CC(C)=C2
InChI Identifier
InChI=1S/C16H15NO2/c1-3-19-16(18)17-14-7-5-4-6-12(14)13-10-11(2)8-9-15(13)17/h4-10H,3H2,1-2H3
InChI KeyOZYJBMQHTNVEAD-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
  • Indolecarboxylic acid
  • Indolecarboxylic acid derivative
  • Indole
  • Pyrrole-1-carboxylic acid or derivatives
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Carbonic acid derivative
  • Azacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen 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 Point122 - 123 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP4.09ALOGPS
logP3.9ChemAxon
logS-4.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area31.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity74.16 m³·mol⁻¹ChemAxon
Polarizability28.53 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-003r-3930000000-1af0085bf35b88910baeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0390000000-5b7efbab7704a72b46b3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1950000000-6a0aa0c8fbb7532f853fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0900000000-5397953e5c2032e157a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1190000000-6b607f8c60f2f2d48204Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-3390000000-578a95e599ff420d3ef8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-3910000000-498c5cc11b43a1c23588Spectrum
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 IDFDB010725
KNApSAcK IDNot Available
Chemspider ID8530354
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10354902
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .