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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:11:48 UTC
Update Date2022-03-07 02:55:57 UTC
HMDB IDHMDB0038849
Secondary Accession Numbers
  • HMDB38849
Metabolite Identification
Common NameMurrayanine
DescriptionMurrayanine 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. Murrayanine has been detected, but not quantified in, herbs and spices. This could make murrayanine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Murrayanine.
Structure
Data?1563863268
Synonyms
ValueSource
1-Methoxy-9H-carbazole-3-carbaldehydeHMDB
1-Methoxy-9H-carbazole-3-carboxaldehyde, 9ciHMDB
3-Formyl-1-methoxycarbazoleHMDB
Chemical FormulaC14H11NO2
Average Molecular Weight225.2426
Monoisotopic Molecular Weight225.078978601
IUPAC Name1-methoxy-9H-carbazole-3-carbaldehyde
Traditional Namemurrayanine
CAS Registry Number723-97-7
SMILES
COC1=CC(C=O)=CC2=C1NC1=CC=CC=C21
InChI Identifier
InChI=1S/C14H11NO2/c1-17-13-7-9(8-16)6-11-10-4-2-3-5-12(10)15-14(11)13/h2-8,15H,1H3
InChI KeyFWNZQNAJETXQPP-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 Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point219 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.023 g/LALOGPS
logP3.07ALOGPS
logP2.65ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)13.48ChemAxon
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
Polarizability24.11 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]+153.13831661259
DarkChem[M-H]-153.55331661259
DeepCCS[M-2H]-177.10430932474
DeepCCS[M+Na]+152.42130932474
AllCCS[M+H]+149.632859911
AllCCS[M+H-H2O]+145.532859911
AllCCS[M+NH4]+153.532859911
AllCCS[M+Na]+154.632859911
AllCCS[M-H]-153.232859911
AllCCS[M+Na-2H]-152.632859911
AllCCS[M+HCOO]-152.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MurrayanineCOC1=CC(C=O)=CC2=C1NC1=CC=CC=C213275.2Standard polar33892256
MurrayanineCOC1=CC(C=O)=CC2=C1NC1=CC=CC=C212332.5Standard non polar33892256
MurrayanineCOC1=CC(C=O)=CC2=C1NC1=CC=CC=C212463.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Murrayanine,1TMS,isomer #1COC1=CC(C=O)=CC2=C1N([Si](C)(C)C)C1=CC=CC=C212450.5Semi standard non polar33892256
Murrayanine,1TMS,isomer #1COC1=CC(C=O)=CC2=C1N([Si](C)(C)C)C1=CC=CC=C212381.6Standard non polar33892256
Murrayanine,1TBDMS,isomer #1COC1=CC(C=O)=CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C212607.8Semi standard non polar33892256
Murrayanine,1TBDMS,isomer #1COC1=CC(C=O)=CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C212581.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Murrayanine GC-MS (Non-derivatized) - 70eV, Positivesplash10-002b-0950000000-bc7e1c5d0227cc16adc72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Murrayanine 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 - Murrayanine 10V, Positive-QTOFsplash10-004i-0190000000-5412d62f5a6766753b552015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Murrayanine 20V, Positive-QTOFsplash10-004i-0690000000-a695e94ba5cf9d4bed2e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Murrayanine 40V, Positive-QTOFsplash10-00kf-0910000000-26970be37a95c3fcc5372015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Murrayanine 10V, Negative-QTOFsplash10-00di-0090000000-acba6115b3b7b04bacfd2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Murrayanine 20V, Negative-QTOFsplash10-00di-0290000000-c00693e6b1eacaf5a9552015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Murrayanine 40V, Negative-QTOFsplash10-0a4i-0960000000-70c3beadd80a26ad9cbe2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Murrayanine 10V, Negative-QTOFsplash10-00di-0090000000-9de6398b2721f078678f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Murrayanine 20V, Negative-QTOFsplash10-00e9-0790000000-58e6911cbc189286b1b12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Murrayanine 40V, Negative-QTOFsplash10-0fdo-0940000000-b823dd7ffad52a2e750a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Murrayanine 10V, Positive-QTOFsplash10-004j-0790000000-a171f708ae53e864f7142021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Murrayanine 20V, Positive-QTOFsplash10-004j-0490000000-45b582389570d8f7daaa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Murrayanine 40V, Positive-QTOFsplash10-000t-0910000000-770d2f8380c17eeed0a62021-09-24Wishart 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 IDFDB018286
KNApSAcK IDC00001753
Chemspider ID87533
KEGG Compound IDC09228
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound96942
PDB IDNot Available
ChEBI IDNot Available
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.. .