Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:07:52 UTC
Update Date2022-03-07 02:57:01 UTC
HMDB IDHMDB0041443
Secondary Accession Numbers
  • HMDB41443
Metabolite Identification
Common NameMukolidine
DescriptionMukolidine 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. Mukolidine has been detected, but not quantified in, herbs and spices. This could make mukolidine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Mukolidine.
Structure
Data?1563863664
Synonyms
ValueSource
3-Formyl-8-methoxycarbazoleHMDB
6-Formyl-1-methoxycarbazoleHMDB
8-Methoxy-9H-carbazole-3-carboxaldehyde, 9ciHMDB
Chemical FormulaC14H11NO2
Average Molecular Weight225.2426
Monoisotopic Molecular Weight225.078978601
IUPAC Name8-methoxy-9H-carbazole-3-carbaldehyde
Traditional Name8-methoxy-9H-carbazole-3-carbaldehyde
CAS Registry Number87264-45-7
SMILES
COC1=CC=CC2=C1NC1=C2C=C(C=O)C=C1
InChI Identifier
InChI=1S/C14H11NO2/c1-17-13-4-2-3-10-11-7-9(8-16)5-6-12(11)15-14(10)13/h2-8,15H,1H3
InChI KeyKSTPFEFAPRYLOZ-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
  • 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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point152 - 155 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility6.49 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.023 g/LALOGPS
logP3.13ALOGPS
logP2.65ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)13.44ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area42.09 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity66.52 m³·mol⁻¹ChemAxon
Polarizability24.13 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+151.22431661259
DarkChem[M-H]-151.95331661259
DeepCCS[M+H]+152.78430932474
DeepCCS[M-H]-150.38930932474
DeepCCS[M-2H]-183.27330932474
DeepCCS[M+Na]+158.80730932474
AllCCS[M+H]+150.032859911
AllCCS[M+H-H2O]+145.932859911
AllCCS[M+NH4]+153.932859911
AllCCS[M+Na]+155.032859911
AllCCS[M-H]-153.932859911
AllCCS[M+Na-2H]-153.332859911
AllCCS[M+HCOO]-152.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MukolidineCOC1=CC=CC2=C1NC1=C2C=C(C=O)C=C13293.5Standard polar33892256
MukolidineCOC1=CC=CC2=C1NC1=C2C=C(C=O)C=C12379.6Standard non polar33892256
MukolidineCOC1=CC=CC2=C1NC1=C2C=C(C=O)C=C12523.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Mukolidine,1TMS,isomer #1COC1=CC=CC2=C1N([Si](C)(C)C)C1=CC=C(C=O)C=C212520.3Semi standard non polar33892256
Mukolidine,1TMS,isomer #1COC1=CC=CC2=C1N([Si](C)(C)C)C1=CC=C(C=O)C=C212418.5Standard non polar33892256
Mukolidine,1TBDMS,isomer #1COC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=C(C=O)C=C212689.2Semi standard non polar33892256
Mukolidine,1TBDMS,isomer #1COC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=C(C=O)C=C212629.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Mukolidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00pj-0920000000-d2d25f7cd893c0d3b7fd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mukolidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mukolidine 10V, Positive-QTOFsplash10-004i-0190000000-987befb17c20efddd48f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mukolidine 20V, Positive-QTOFsplash10-004i-0690000000-8f1ca6e6f30cc927c7792015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mukolidine 40V, Positive-QTOFsplash10-00kf-0910000000-7fe6d09285e0d1ea6adc2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mukolidine 10V, Negative-QTOFsplash10-00di-0090000000-f352ca715f3724edda122015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mukolidine 20V, Negative-QTOFsplash10-00di-0190000000-fc5c02dbe538ab8c3fbc2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mukolidine 40V, Negative-QTOFsplash10-0a4i-0980000000-447fa16cefa56443b6e52015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mukolidine 10V, Positive-QTOFsplash10-004i-0090000000-86395f6d1953bbb88d812021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mukolidine 20V, Positive-QTOFsplash10-004i-0090000000-06652b247d0526c47c022021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mukolidine 40V, Positive-QTOFsplash10-008d-0930000000-fbccc42e31a2d12baa7f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mukolidine 10V, Negative-QTOFsplash10-00di-0090000000-9de6398b2721f078678f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mukolidine 20V, Negative-QTOFsplash10-001i-0910000000-9952055373c774cbb69c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mukolidine 40V, Negative-QTOFsplash10-00ec-0950000000-bc091f52c7a28ddcb7f92021-09-24Wishart 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 IDFDB021394
KNApSAcK IDC00024716
Chemspider ID30777570
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53465568
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1892511
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.. .