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Showing Compound Na-Formyl-1-methyl-b-carboline (FDB021482)

Record Information
Version1.0
Creation date2010-04-08 22:15:43 UTC
Update date2018-05-29 01:51:30 UTC
Primary IDFDB021482
Secondary Accession Numbers
  • FDB013842
Chemical Information
FooDB NameNa-Formyl-1-methyl-b-carboline
DescriptionHarman, also known as aribin or locuturin, belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. Based on a literature review a significant number of articles have been published on Harman.
CAS Number486-84-0
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
1-Methyl-2-carbolineChEBI
1-Methyl-9H-beta-carbolineChEBI
1-Methyl-beta-carbolineChEBI
1-MethylnorharmanChEBI
AribinChEBI
AribineChEBI
HarmaneChEBI
L-MethylpyridobindoleChEBI
LocuturinChEBI
LocuturineChEBI
LoturineChEBI
PassiflorinChEBI
1-Methyl-9H-b-carbolineGenerator
1-Methyl-9H-β-carbolineGenerator
1-Methyl-b-carbolineGenerator
1-Methyl-β-carbolineGenerator
1-Methyl-9H-pyrido[3,4-b]indoleHMDB
1-Methyl-9H-pyrido[3,4-b]indole, 9ciHMDB
2-Methyl-beta-carbolineHMDB
3-Methyl-4-carbolineHMDB
L-Methyl-pyridobindoleHMDB
PassiflorineHMDB
ZygofabagineHMDB
Harman hydrochlorideHMDB
Na-Formyl-1-methyl-b-carbolinemanual
Predicted Properties
PropertyValueSource
Water Solubility0.097 g/LALOGPS
logP3.36ALOGPS
logP2ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)13.72ChemAxon
pKa (Strongest Basic)5.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity55.91 m³·mol⁻¹ChemAxon
Polarizability20.28 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H10N2
IUPAC name1-methyl-9H-pyrido[3,4-b]indole
InChI IdentifierInChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
InChI KeyPSFDQSOCUJVVGF-UHFFFAOYSA-N
Isomeric SMILESCC1=C2NC3=CC=CC=C3C2=CC=N1
Average Molecular Weight182.2212
Monoisotopic Molecular Weight182.08439833
Classification
Description Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassHarmala alkaloids
Sub ClassNot Available
Direct ParentHarmala alkaloids
Alternative Parents
Substituents
  • Harman
  • Beta-carboline
  • Pyridoindole
  • Indole
  • Indole or derivatives
  • Methylpyridine
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.27%; H 4.79%; N 13.32%; O 7.61%DFC
Melting PointMp 89°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSHarman, non-derivatized, GC-MS Spectrumsplash10-001i-4900000000-2caa4dc9ec4e3750fe94Spectrum
GC-MSHarman, non-derivatized, GC-MS Spectrumsplash10-001i-4900000000-2caa4dc9ec4e3750fe94Spectrum
Predicted GC-MSHarman, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0f89-0900000000-1eb823770f43aa96d079Spectrum
Predicted GC-MSHarman, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-001i-0900000000-8a722b1b5d7b5941896b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-001i-0900000000-c3e22e3a50c1a33d33132017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-001i-0900000000-da3abe12c596a25c4fc72017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-00lr-0900000000-a0630fe37a9dae9007112017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-014i-0900000000-fe40ad28de7c40fde9732017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-0900000000-2c091f7fb293a57028072017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-2900000000-37a11b66e75cedf3e0722017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-2900000000-753e83180abd8e8f43062017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-053r-4900000000-a0c45efe16d695cf04652017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-03di-2900000000-4e2e84a5d7cb4f3b6e5a2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , negativesplash10-001i-0900000000-da5f8f71b14a2afaf96b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-001i-0900000000-b61926dd87fa8a8bf5472017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-001i-0900000000-be2b3d6251e5698ec1842017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-001i-0900000000-2467a87546dc5758f74c2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-014i-0900000000-6222b796373c7d683edd2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-014i-0900000000-5f9fc354bf2eb82f440c2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-001i-0900000000-8f767ae14c8cb390abd42017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-001i-0900000000-3206fb22991bbadfb4102017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-014i-0900000000-fbe37bd173c6820a5fbf2017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-f0389c36d5ddc1a056cd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-f4d0d496031eda8facca2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-0900000000-24a22633d62b61cf09b22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-c6d6c9589b7c3045e05e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-155dea2165739f0af46e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-067i-0900000000-78073f143aded0ccce812016-08-03View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDJHT34-T:NZG91-J
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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
FoodReference
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