Showing metabocard for Bufotenin (BMDB0096138)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:01:49 UTC
Update Date2020-04-22 18:56:18 UTC
BMDB IDBMDB0096138
Secondary Accession Numbers
  • BMDB96138
Metabolite Identification
Common NameBufotenin
DescriptionBufotenin, also known as mappin or DM5-HT, belongs to the class of organic compounds known as serotonins. Serotonins are compounds containing a serotonin moiety, which consists of an indole that bears an aminoethyl a position 2 and a hydroxyl group at position 5. Based on a literature review a significant number of articles have been published on Bufotenin.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-[2-(Dimethylamino)ethyl]-5-indololChEBI
3-[2-(Dimethylamino)ethyl]indol-5-olChEBI
3-[beta-(Dimethylamino)ethyl]-5-hydroxyindoleChEBI
5-Hydroxy-N,N-dimethyltryptamineChEBI
BufotenineChEBI
DM5-HTChEBI
N,N-DimethylserotoninChEBI
3-[b-(Dimethylamino)ethyl]-5-hydroxyindoleGenerator
3-[Β-(dimethylamino)ethyl]-5-hydroxyindoleGenerator
1H-indol-5-Ol, {3-[2-(dimethylamino)ethyl]-}HMDB
3-(2-(Dimethylamino)ethyl)-1H-indol-5-ol (acd/name 4.0)HMDB
3-(2-Dimethylaminoethyl)-5-indololHMDB
3-(2-Dimethylaminoethyl)indol-5-olHMDB
3-(beta-Dimethylaminoethyl)-5-hydroxyindoleHMDB
3-[2-(Dimethylamino)ethyl]-1H-indol-5-olHMDB
3-[2-(Dimethylamino)ethyl]-indol-5-olHMDB
5-Hydroxy-N, N-dimethyltryptamineHMDB
CinobufotenineHMDB
CohobaHMDB
DimethylserotoninHMDB
indol-5-Ol, {3-[2-(dimethylamino)ethyl]-}HMDB
MapineHMDB
MappinHMDB
MappineHMDB
N, N-DimethylserotoninHMDB
N,N-Dimethyl-5-hydroxytryptamineHMDB
{3-[(2-dimethylamino)ethyl]-5-indolol}HMDB
{3-[(beta-dimethylamino)ethyl]-5-hydroxyindole}HMDB
N,N Dimethyl 5 hydroxytryptamineHMDB
5 Hydroxy N,N dimethyltryptamineHMDB
BufoteninKEGG
Chemical FormulaC12H16N2O
Average Molecular Weight204.2682
Monoisotopic Molecular Weight204.126263144
IUPAC Name3-[2-(dimethylamino)ethyl]-1H-indol-5-ol
Traditional Namebufotenine
CAS Registry NumberNot Available
SMILES
CN(C)CCC1=CNC2=C1C=C(O)C=C2
InChI Identifier
InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3
InChI KeyVTTONGPRPXSUTJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as serotonins. Serotonins are compounds containing a serotonin moiety, which consists of an indole that bears an aminoethyl a position 2 and a hydroxyl group at position 5.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassTryptamines and derivatives
Direct ParentSerotonins
Alternative Parents
Substituents
  • Serotonin
  • Hydroxyindole
  • 3-alkylindole
  • Indole
  • Alkaloid or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Organooxygen compound
  • 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 locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.04ALOGPS
logP1.29ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)9.23ChemAxon
pKa (Strongest Basic)9.91ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area39.26 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity62.42 m³·mol⁻¹ChemAxon
Polarizability23.29 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0041842
DrugBank IDDB01445
Phenol Explorer Compound IDNot Available
FooDB IDFDB111673
KNApSAcK IDC00001402
Chemspider ID9839
KEGG Compound IDC08299
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBufotenin
METLIN IDNot Available
PubChem Compound10257
PDB IDNot Available
ChEBI ID3210
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available