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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:24:36 UTC
Update Date2022-03-07 02:56:45 UTC
HMDB IDHMDB0040821
Secondary Accession Numbers
  • HMDB40821
Metabolite Identification
Common NameNb-Hexacosanoyltryptamine
DescriptionNb-Hexacosanoyltryptamine 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. Nb-Hexacosanoyltryptamine has been detected, but not quantified in, alcoholic beverages and fruits. This could make NB-hexacosanoyltryptamine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Nb-Hexacosanoyltryptamine.
Structure
Thumb
Synonyms
ValueSource
N-CerotoyltryptamineChEMBL, HMDB
NB-CerotoyltryptamineHMDB
N-[2-(1H-indol-3-yl)Ethyl]hexacosanimidateGenerator
Chemical FormulaC36H62N2O
Average Molecular Weight538.8903
Monoisotopic Molecular Weight538.486214616
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]hexacosanamide
Traditional NameN-[2-(1H-indol-3-yl)ethyl]hexacosanamide
CAS Registry Number152766-96-6
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2
InChI Identifier
InChI=1S/C36H62N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-36(39)37-31-30-33-32-38-35-28-26-25-27-34(33)35/h25-28,32,38H,2-24,29-31H2,1H3,(H,37,39)
InChI KeyRBGZJJPNEDSXQH-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
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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
FooDB IDFDB020637
KNApSAcK IDC00026916
Chemspider ID8705860
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10530465
PDB IDNot Available
ChEBI ID166546
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents 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.. .