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Showing Compound Oxonantenine (FDB011395)

Record Information
Version1.0
Creation date2010-04-08 22:09:37 UTC
Update date2019-11-26 03:04:53 UTC
Primary IDFDB011395
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameOxonantenine
DescriptionOxonantenine 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. Oxonantenine has been detected, but not quantified in, a few different foods, such as cherimoyas (Annona cherimola), custard apples (Annona reticulata), and herbs and spices. This could make oxonantenine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Oxonantenine.
CAS Number15358-38-0
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.3 g/LALOGPS
logP2.61ALOGPS
logP2.57ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)3.66ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.88 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity88.33 m³·mol⁻¹ChemAxon
Polarizability33.91 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H13NO5
IUPAC name18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.0²,¹⁰.0⁴,⁸.0¹⁶,²⁰]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one
InChI IdentifierInChI=1S/C19H13NO5/c1-22-14-5-9-3-4-20-17-15(9)16(19(14)23-2)10-6-12-13(25-8-24-12)7-11(10)18(17)21/h3-7H,8H2,1-2H3
InChI KeyNFDVJYPMLVMXRR-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(OC)C2=C3C(C=CN=C3C(=O)C3=CC4=C(OCO4)C=C23)=C1
Average Molecular Weight335.3102
Monoisotopic Molecular Weight335.079372531
Classification
Description 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
  • Benzoquinoline
  • Phenanthrene
  • Isoquinoline
  • Naphthalene
  • Quinoline
  • Benzodioxole
  • Anisole
  • Aryl ketone
  • Alkyl aryl ether
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Ketone
  • Acetal
  • Ether
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSOxonantenine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4r-0149000000-1d6ef2c5b94c85adb365Spectrum
Predicted GC-MSOxonantenine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-ccd6a9460492ed8a42222015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0009000000-365a9ef26b6bd6830cea2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056u-0098000000-0fcbf3ff6b616cd71ea92015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-8abd3f26aab90eac37e12015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0009000000-30c8bd296f185e8f93ec2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gbi-0079000000-efbe249cee2ce79bc2a92015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-9402c14bc783925c244f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0009000000-9402c14bc783925c244f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052o-0059000000-da0c603c7436581292192021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-2f7ce3c1250b2ddc4d812021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0009000000-2f7ce3c1250b2ddc4d812021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0049000000-dfbe1c56f6bd4715fd4a2021-09-22View Spectrum
NMRNot Available
ChemSpider ID2341323
ChEMBL IDCHEMBL1270949
KEGG Compound IDNot Available
Pubchem Compound ID3084224
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33367
CRC / DFC (Dictionary of Food Compounds) IDGNW12-J:GNW15-M
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00025995
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.