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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:23 UTC
Update Date2022-03-07 02:53:26 UTC
HMDB IDHMDB0032718
Secondary Accession Numbers
  • HMDB32718
Metabolite Identification
Common NameDihydroretrofractamide B
DescriptionDihydroretrofractamide B belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Dihydroretrofractamide B has been detected, but not quantified in, herbs and spices and pepper (spice). This could make dihydroretrofractamide b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dihydroretrofractamide B.
Structure
Data?1563862297
Synonyms
ValueSource
10,11-DihydropipercideHMDB
(2E,4E)-11-(2H-1,3-Benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4-dienimidateGenerator
Chemical FormulaC22H31NO3
Average Molecular Weight357.4864
Monoisotopic Molecular Weight357.230393863
IUPAC Name(2E,4E)-11-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4-dienamide
Traditional Name(2E,4E)-11-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4-dienamide
CAS Registry Number75022-26-3
SMILES
CC(C)CNC(=O)\C=C\C=C\CCCCCCC1=CC2=C(OCO2)C=C1
InChI Identifier
InChI=1S/C22H31NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h6,8,10,12-15,18H,3-5,7,9,11,16-17H2,1-2H3,(H,23,24)/b8-6+,12-10+
InChI KeyDMIKQRDDTCGOLE-VTKKNFPDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxoles
Sub ClassNot Available
Direct ParentBenzodioxoles
Alternative Parents
Substituents
  • Benzodioxole
  • N-acyl-amine
  • Benzenoid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point94 - 95 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.017 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB010679
KNApSAcK IDC00054975
Chemspider ID9068941
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10893678
PDB IDNot Available
ChEBI ID174786
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1831081
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.. .