Nb-Tricosanoyltryptamine (CHEM033959)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:33:26 UTC
Update Date2016-11-09 01:21:02 UTC
Accession NumberCHEM033959
Identification
Common NameNb-Tricosanoyltryptamine
ClassSmall Molecule
DescriptionNb-Tricosanoyltryptamine is found in alcoholic beverages. Nb-Tricosanoyltryptamine is an alkaloid from seeds of Annona reticulata (custard apple) and Rollina mucosa (biriba).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-TricosanoyltryptamineChEMBL, HMDB
N-[2-(1H-indol-3-yl)Ethyl]tricosanimidateGenerator
Chemical FormulaC33H56N2O
Average Molecular Mass496.811 g/mol
Monoisotopic Mass496.439 g/mol
CAS Registry Number152766-93-3
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]tricosanamide
Traditional NameN-[2-(1H-indol-3-yl)ethyl]tricosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2
InChI IdentifierInChI=1S/C33H56N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-33(36)34-28-27-30-29-35-32-25-23-22-24-31(30)32/h22-25,29,35H,2-21,26-28H2,1H3,(H,34,36)
InChI KeyXJUYJAIYKWBPLY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct Parent3-alkylindoles
Alternative Parents
Substituents
  • 3-alkylindole
  • Fatty amide
  • N-acyl-amine
  • Substituted pyrrole
  • Benzenoid
  • Fatty acyl
  • Pyrrole
  • Heteroaromatic compound
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Azacycle
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.4e-05 g/LALOGPS
logP9.42ALOGPS
logP10.9ChemAxon
logS-7.6ALOGPS
pKa (Strongest Acidic)15.9ChemAxon
pKa (Strongest Basic)-0.25ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area44.89 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity156.46 m³·mol⁻¹ChemAxon
Polarizability67.31 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05n3-4973000000-2e31a7966af6d60feec7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ot-0805900000-814cde03ef01c92aa187Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ox-0903000000-b1b87a2f71ecad2ecd36Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-1912000000-78f16a9f0aaf81a4a2ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0101900000-289e25ebb0947469e1a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pc1-1905500000-76c1d01036ad7c2dd427Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9704000000-3a941c26f6cc66e26816Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-59d0eda5f96dc3b7578cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0400900000-4a419b1b3d1f84e709a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-4910200000-bfb39dff4cb61a9c0e2aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0600900000-f90153d8153ba11c69eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-ba23048f1edd2e4373d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-2900000000-09dbb9e24bfd70260d7aSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0040818
FooDB IDFDB020634
Phenol Explorer IDNot Available
KNApSAcK IDC00026913
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8800464
ChEBI ID171892
PubChem Compound ID10625101
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.