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Showing Compound 6-Methoxy-9H-carbazole-3-carboxaldehyde (FDB018033)

Record Information
Version1.0
Creation date2010-04-08 22:13:28 UTC
Update date2019-11-26 03:15:35 UTC
Primary IDFDB018033
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name6-Methoxy-9H-carbazole-3-carboxaldehyde
Description6-Methoxy-9H-carbazole-3-carboxaldehyde 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. 6-Methoxy-9H-carbazole-3-carboxaldehyde has been detected, but not quantified in, fruits. This could make 6-methoxy-9H-carbazole-3-carboxaldehyde a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-Methoxy-9H-carbazole-3-carboxaldehyde.
CAS Number107816-72-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.02 g/LALOGPS
logP3.15ALOGPS
logP2.65ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)14.73ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area42.09 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity66.52 m³·mol⁻¹ChemAxon
Polarizability24.21 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H11NO2
IUPAC name6-methoxy-9H-carbazole-3-carbaldehyde
InChI IdentifierInChI=1S/C14H11NO2/c1-17-10-3-5-14-12(7-10)11-6-9(8-16)2-4-13(11)15-14/h2-8,15H,1H3
InChI KeyMPGLRLBJCNRDKU-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC2=C(NC3=C2C=C(C=O)C=C3)C=C1
Average Molecular Weight225.2426
Monoisotopic Molecular Weight225.078978601
Classification
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
  • Aryl-aldehyde
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Ether
  • Azacycle
  • Hydrocarbon derivative
  • Aldehyde
  • 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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS6-Methoxy-9H-carbazole-3-carboxaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00mk-0920000000-ef1641cd326b9ba81c47Spectrum
Predicted GC-MS6-Methoxy-9H-carbazole-3-carboxaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS6-Methoxy-9H-carbazole-3-carboxaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0190000000-fa047416f465407a70882016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0290000000-31d60f627862906b42ae2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kg-0910000000-3e137b104cc16e3c6f292016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-130c6115e98b7002314c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0190000000-011d163e2f735314c5e12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-0950000000-a7cb0eb6951d3a7153652016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-86395f6d1953bbb88d812021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0090000000-06652b247d0526c47c022021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00l7-0900000000-952bd9e6930480bb7bca2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-9de6398b2721f078678f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-007k-0920000000-b1963f376b9c8e9f42062021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lu-0910000000-75eeb4d305428bdff97c2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38638
CRC / DFC (Dictionary of Food Compounds) IDLDQ66-J:LDQ67-K
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00024675
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference