Showing metabocard for Dimethyltryptamine (BMDB0005973)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:19:28 UTC
Update Date2020-04-22 15:16:37 UTC
BMDB IDBMDB0005973
Secondary Accession Numbers
  • BMDB05973
Metabolite Identification
Common NameDimethyltryptamine
DescriptionDimethyltryptamine, also known as DMT, belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine. Based on a literature review a significant number of articles have been published on Dimethyltryptamine.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-(3-Indolyl)ethyldimethylamineChEBI
3-(2-Dimethylaminoethyl)indoleChEBI
3-[2-(Dimethylamino)ethyl]indoleChEBI
DMTChEBI
N,N-Dimethyl-1H-indole-3-ethylamineChEBI
N,N DimethyltryptamineMeSH
(2-indol-3-Ylethyl)dimethylamineHMDB
(Psychogenic)HMDB
2-(1H-indol-3-yl)-N,N-DimethylethanamineHMDB
2-(1H-indol-3-yl)-N,N-Dimethylethanamine (acd/name 4.0)HMDB
3-(2-(dimethylamino)Ethyl)-indoleHMDB
3-[2- (dimethylamino)Ethyl]-indoleHMDB
Dimethyltryptamine(DMT)HMDB
Indolalkylamine derHMDB
N,N-Dimethyl-1H-indole-3-ethanamineHMDB
N,N-Dimethyl-1H-indole-3-ethanamine (9ci)HMDB
N,N-DimethyltryptamineHMDB
N-(2-(1H-indol-3-yl)Ethyl)-N,N-dimethylamine (acd/name 4.0)HMDB
DimethyltryptamineMeSH
Chemical FormulaC12H16N2
Average Molecular Weight188.2688
Monoisotopic Molecular Weight188.131348522
IUPAC Name[2-(1H-indol-3-yl)ethyl]dimethylamine
Traditional Name(psychogenic)
CAS Registry Number61-50-7
SMILES
CN(C)CCC1=CNC2=CC=CC=C12
InChI Identifier
InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3
InChI KeyDMULVCHRPCFFGV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassTryptamines and derivatives
Direct ParentTryptamines and derivatives
Alternative Parents
Substituents
  • Tryptamine
  • 3-alkylindole
  • Indole
  • Aralkylamine
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Amine
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point46 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.41ALOGPS
logP2.3ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)17.16ChemAxon
pKa (Strongest Basic)9.55ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area19.03 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity60.44 m³·mol⁻¹ChemAxon
Polarizability22.32 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9100000000-27639de9acc9e554bfc8View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9100000000-27639de9acc9e554bfc8View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9200000000-042153089cdf3d352d46View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-c4e95be299db18f4261cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000f-0900000000-c4b763b76c2229477162View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-2900000000-6a66b4f77d8b06ed76d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-d1632b5208bba1e68458View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-e994ffa20ea0cbbdfefbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-5900000000-3006ea79be7c87724d7eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-24d2daab50e20cd397c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-0f41a3ef9622491457fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-0900000000-89da4200c233f5263ed3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-6900000000-ea7c1d457228d6c0b37aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9200000000-6dda2cdd6c28ec834cd7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9300000000-bc6b375679f045ccc9f6View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0005973
DrugBank IDDB01488
Phenol Explorer Compound IDNot Available
FooDB IDFDB023795
KNApSAcK IDC00001407
Chemspider ID5864
KEGG Compound IDC08302
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkN,N-Dimethyltryptamine
METLIN IDNot Available
PubChem Compound6089
PDB IDNot Available
ChEBI ID28969
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available