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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:58 UTC
Update Date2019-07-23 06:04:59 UTC
HMDB IDHMDB0029836
Secondary Accession Numbers
  • HMDB29836
Metabolite Identification
Common Name1,2,3,4-Tetrahydro-2-methyl-b-carboline
Description1,2,3,4-Tetrahydro-2-methyl-b-carboline is found in fruits. 1,2,3,4-Tetrahydro-2-methyl-b-carboline is an alkaloid from Elaeagnus angustifolia (Russian olive
Structure
Data?1563861899
Synonyms
ValueSource
2,3,4,9-tetrahydro-2-Methyl-1H-pyrido[3,4-b]indoleHMDB
2,3,4,9-tetrahydro-2-Methyl-1H-pyrido[3,4-b]indole, 9ciHMDB
2-Methyl-1,2,3,4-tetrahydro-beta-carbolineHMDB
2-Methyl-9H-1,2,3,4-tetrahydropyrido(3,4-b) indoleHMDB
2-MethyltryptolineHMDB
2-methyltetrahydro-beta-CarbolineMeSH
Chemical FormulaC12H14N2
Average Molecular Weight186.253
Monoisotopic Molecular Weight186.115698458
IUPAC Name2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
Traditional Name2-methyl-1H,3H,4H,9H-pyrido[3,4-b]indole
CAS Registry Number13100-00-0
SMILES
CN1CCC2=C(C1)NC1=C2C=CC=C1
InChI Identifier
InChI=1S/C12H14N2/c1-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14/h2-5,13H,6-8H2,1H3
InChI KeyJOFKCNJIUXPJAC-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassPyridoindoles
Direct ParentBeta carbolines
Alternative Parents
Substituents
  • Beta-carboline
  • 3-alkylindole
  • Indole
  • Aralkylamine
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Hydrocarbon derivative
  • Amine
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point216 - 218 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.51 g/LALOGPS
logP1.83ALOGPS
logP1.97ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)16.45ChemAxon
pKa (Strongest Basic)6.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area19.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity58.87 m³·mol⁻¹ChemAxon
Polarizability21.97 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-059l-0900000000-17e0c2b3e897cb825a17JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0006-0900000000-873009d80ab6139a2646JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0006-0900000000-873009d80ab6139a2646JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-3c34c6993f5b84e66d8fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000l-0900000000-75cdcce2ea2b5e7d8d71JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-1900000000-de206793800039ecb7d4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-3213b6c1eb1228baa9c6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-4d6d380f6e861446345eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0903-1900000000-3599be93bb7b196c2e13JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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
FoodDB IDFDB001051
KNApSAcK IDNot Available
Chemspider ID108744
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound121896
PDB IDNot Available
ChEBI ID213990
Food Biomarker OntologyNot Available
VMH 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.. .