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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:35:29 UTC
Update Date2022-03-07 02:52:28 UTC
HMDB IDHMDB0030215
Secondary Accession Numbers
  • HMDB30215
Metabolite Identification
Common NameClausine L
DescriptionClausine L 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. Based on a literature review very few articles have been published on Clausine L.
Structure
Data?1563861954
Synonyms
ValueSource
2-Methoxy-3-carbomethoxycarbazoleHMDB
O-MethylmukonidineHMDB
Methyl 2-methoxy-9H-carbazole-3-carboxylic acidHMDB
Clausine LMeSH
Chemical FormulaC15H13NO3
Average Molecular Weight255.2686
Monoisotopic Molecular Weight255.089543287
IUPAC Namemethyl 2-methoxy-9H-carbazole-3-carboxylate
Traditional Namemethyl 2-methoxy-9H-carbazole-3-carboxylate
CAS Registry Number14501-65-6
SMILES
COC(=O)C1=C(OC)C=C2NC3=CC=CC=C3C2=C1
InChI Identifier
InChI=1S/C15H13NO3/c1-18-14-8-13-10(7-11(14)15(17)19-2)9-5-3-4-6-12(9)16-13/h3-8,16H,1-2H3
InChI KeyBYDOYRHWHKPKQP-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
  • O-methoxybenzoic acid or derivatives
  • Indole
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Heteroaromatic compound
  • Methyl ester
  • Pyrrole
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Ether
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Organic nitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point133 - 135 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.44 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.06 g/LALOGPS
logP3.57ALOGPS
logP2.94ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)14.28ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area51.32 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity71.96 m³·mol⁻¹ChemAxon
Polarizability27.41 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]+160.69831661259
DarkChem[M-H]-161.50431661259
DeepCCS[M+H]+164.13330932474
DeepCCS[M-H]-161.77530932474
DeepCCS[M-2H]-194.66230932474
DeepCCS[M+Na]+170.22630932474
AllCCS[M+H]+157.232859911
AllCCS[M+H-H2O]+153.332859911
AllCCS[M+NH4]+160.832859911
AllCCS[M+Na]+161.932859911
AllCCS[M-H]-161.732859911
AllCCS[M+Na-2H]-161.132859911
AllCCS[M+HCOO]-160.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Clausine LCOC(=O)C1=C(OC)C=C2NC3=CC=CC=C3C2=C13466.1Standard polar33892256
Clausine LCOC(=O)C1=C(OC)C=C2NC3=CC=CC=C3C2=C12447.0Standard non polar33892256
Clausine LCOC(=O)C1=C(OC)C=C2NC3=CC=CC=C3C2=C12531.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Clausine L,1TMS,isomer #1COC(=O)C1=CC2=C(C=C1OC)N([Si](C)(C)C)C1=CC=CC=C212703.3Semi standard non polar33892256
Clausine L,1TMS,isomer #1COC(=O)C1=CC2=C(C=C1OC)N([Si](C)(C)C)C1=CC=CC=C212460.6Standard non polar33892256
Clausine L,1TBDMS,isomer #1COC(=O)C1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C212874.5Semi standard non polar33892256
Clausine L,1TBDMS,isomer #1COC(=O)C1=CC2=C(C=C1OC)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C212655.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Clausine L GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0690000000-48ca74b8082115075b1a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clausine L 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 - Clausine L 10V, Positive-QTOFsplash10-0a4i-0090000000-56efbd93d6bdcfc470572016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clausine L 20V, Positive-QTOFsplash10-0ab9-0190000000-98a8b8a4ddd227b061752016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clausine L 40V, Positive-QTOFsplash10-00r6-0930000000-99c327957eb44b6646cb2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clausine L 10V, Negative-QTOFsplash10-0udi-0090000000-66c99acbed47c3258bd22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clausine L 20V, Negative-QTOFsplash10-0udi-0190000000-c4115ace851cb06b25532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clausine L 40V, Negative-QTOFsplash10-052f-1940000000-6aec193c07b1552b16172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clausine L 10V, Positive-QTOFsplash10-0a4i-0090000000-0895b29ca025d53b8c812021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clausine L 20V, Positive-QTOFsplash10-00di-0290000000-32ce8216cedee75002f52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clausine L 40V, Positive-QTOFsplash10-0uxv-0920000000-f2d5dcfcd61bfdc47e062021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clausine L 10V, Negative-QTOFsplash10-0udi-0090000000-9ae27670916c21ee015a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clausine L 20V, Negative-QTOFsplash10-001j-0910000000-6e25824a72958d64c9292021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clausine L 40V, Negative-QTOFsplash10-001i-0900000000-59551a2e7e2326ddc9922021-09-24Wishart 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 IDFDB002034
KNApSAcK IDC00029986
Chemspider ID28285416
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24898872
PDB IDNot Available
ChEBI ID173802
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1818021
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.. .