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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:13:42 UTC
Update Date2019-07-23 06:34:34 UTC
HMDB IDHMDB0041537
Secondary Accession Numbers
  • HMDB41537
Metabolite Identification
Common NameN-Acetyldehydroanonaine
DescriptionN-Acetyldehydroanonaine is found in fruits. N-Acetyldehydroanonaine is an alkaloid from root bark of Zanthoxylum simulans (Szechuan pepper).
Structure
Data?1563863674
SynonymsNot Available
Chemical FormulaC19H15NO3
Average Molecular Weight305.3273
Monoisotopic Molecular Weight305.105193351
IUPAC Name1-{3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14,16,18-heptaen-11-yl}ethan-1-one
Traditional Name1-{3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14,16,18-heptaen-11-yl}ethanone
CAS Registry Number132646-11-8
SMILES
CC(=O)N1CCC2=CC3=C(OCO3)C3=C2C1=CC1=CC=CC=C31
InChI Identifier
InChI=1S/C19H15NO3/c1-11(21)20-7-6-13-9-16-19(23-10-22-16)18-14-5-3-2-4-12(14)8-15(20)17(13)18/h2-5,8-9H,6-7,10H2,1H3
InChI KeyFNUSCCFSHRMQQM-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassAporphines
Sub ClassNot Available
Direct ParentAporphines
Alternative Parents
Substituents
  • Aporphine
  • Phenanthrene
  • Benzoquinoline
  • Quinoline
  • Naphthalene
  • Benzodioxole
  • Benzenoid
  • Acetamide
  • Tertiary carboxylic acid amide
  • Tertiary amine
  • Carboxamide group
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Acetal
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point151 - 153 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.021 g/LALOGPS
logP3.27ALOGPS
logP2.72ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.77 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity86.01 m³·mol⁻¹ChemAxon
Polarizability32.87 ųChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-1090000000-3be673e829379007b4c1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0039000000-83c85b4aa3856db47e51JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bt9-0096000000-81087b256ded869c6606JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02ai-1090000000-9090f6814cf5889e31fcJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0029000000-821ad62da85eb995cd65JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ik9-1095000000-62a257d4823339b4c972JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-2090000000-7d6c990d913f488afc18JSpectraViewer | MoNA
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
FoodDB IDFDB021517
KNApSAcK IDNot Available
Chemspider ID4474975
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5315739
PDB IDNot Available
ChEBI 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.. .