Record Information
Version1.0
Creation date2010-04-08 22:15:40 UTC
Update date2019-11-26 03:20:19 UTC
Primary IDFDB021395
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMukoline
DescriptionMukoline 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. Mukoline has been detected, but not quantified in, herbs and spices. This could make mukoline a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Mukoline.
CAS Number87264-41-3
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.038 g/LALOGPS
logP2.92ALOGPS
logP2.17ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)13.81ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area45.25 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity66.75 m³·mol⁻¹ChemAxon
Polarizability25.07 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H13NO2
IUPAC name(8-methoxy-9H-carbazol-3-yl)methanol
InChI IdentifierInChI=1S/C14H13NO2/c1-17-13-4-2-3-10-11-7-9(8-16)5-6-12(11)15-14(10)13/h2-7,15-16H,8H2,1H3
InChI KeySGZIASPZRSVPDJ-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC=CC2=C1NC1=C2C=C(CO)C=C1
Average Molecular Weight227.2585
Monoisotopic Molecular Weight227.094628665
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
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Ether
  • Azacycle
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic alcohol
  • 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-MSMukoline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01pk-0930000000-fb77d72d7851bcde2644Spectrum
Predicted GC-MSMukoline, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00e9-7290000000-41c16cb89d0e28e8619bSpectrum
Predicted GC-MSMukoline, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-0090000000-233ca2d426f90a30cfac2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0390000000-20fbc44c3241f816e2882017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gz9-0910000000-9fe94b4f837cbf23f9612017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0190000000-dfad0c7db50b622662592017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-0690000000-480480ad1a255f2483e62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f89-0900000000-b6b39d1c87860dc0d8742017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-0090000000-01fe98a581992d42f8b62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0950000000-910e02602a1d1be40afe2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0920000000-cafe8f0080c6eb8401db2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-01d8980a4c0d569300232021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01t9-0090000000-6f59c28381868ff319a72021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01si-0940000000-63c01335fa448da58b482021-09-24View Spectrum
NMRNot Available
ChemSpider ID30777571
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID53465569
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41444
CRC / DFC (Dictionary of Food Compounds) IDNSG24-U:NSG24-U
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00024717
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