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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:35:39 UTC
Update Date2019-07-23 06:05:58 UTC
HMDB IDHMDB0030240
Secondary Accession Numbers
  • HMDB30240
Metabolite Identification
Common NamePiperundecalidine
DescriptionPiperundecalidine 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. Based on a literature review a significant number of articles have been published on Piperundecalidine.
Structure
Data?1563861958
Synonyms
ValueSource
1-[11-(1,3-Benzodioxol-5-yl)-1-oxo-2,4,10-undecatrienyl]piperidine, 9ciHMDB
11-(3,4-Methylenedioxyphenyl)-2,4,10-undecatrienoic acid piperidideHMDB
Chemical FormulaC23H29NO3
Average Molecular Weight367.4813
Monoisotopic Molecular Weight367.214743799
IUPAC Name(2E,4E,10E)-11-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)undeca-2,4,10-trien-1-one
Traditional Name(2E,4E,10E)-11-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)undeca-2,4,10-trien-1-one
CAS Registry Number88660-11-1
SMILES
O=C(\C=C\C=C\CCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1
InChI Identifier
InChI=1S/C23H29NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h4,6,8-9,12-15,18H,1-3,5,7,10-11,16-17,19H2/b6-4+,12-8+,13-9+
InChI KeyBADLEYLQAILHPV-AZMZBSBOSA-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-piperidine
  • Styrene
  • Piperidine
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point64.5 - 65.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0005 g/LALOGPS
logP10(5.92) g/LALOGPS
logP10(5.08) g/LChemAxon
logS10(-5.9) g/LALOGPS
pKa (Strongest Basic)2.37ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.77 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity111.63 m³·mol⁻¹ChemAxon
Polarizability44.35 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+194.33331661259
DarkChem[M-H]-191.29231661259
DeepCCS[M+H]+190.17630932474
DeepCCS[M-H]-187.63530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PiperundecalidineO=C(\C=C\C=C\CCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC14679.8Standard polar33892256
PiperundecalidineO=C(\C=C\C=C\CCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC13093.9Standard non polar33892256
PiperundecalidineO=C(\C=C\C=C\CCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC13594.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Piperundecalidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-06vr-1921000000-42fffdd6f99e865b70ca2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Piperundecalidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperundecalidine 10V, Positive-QTOFsplash10-014i-3129000000-6663990c4118f3c811eb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperundecalidine 20V, Positive-QTOFsplash10-0019-5492000000-adb5f87e9dcb4f9c49cb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperundecalidine 40V, Positive-QTOFsplash10-000i-9130000000-25283b4fc8a39139d98a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperundecalidine 10V, Negative-QTOFsplash10-014i-0009000000-b6c7c738dd7d7b35dbcd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperundecalidine 20V, Negative-QTOFsplash10-00lr-6239000000-17b58b4ad8395204f0e02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperundecalidine 40V, Negative-QTOFsplash10-001i-9110000000-d7fa754cb894176e715d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperundecalidine 10V, Positive-QTOFsplash10-014i-0039000000-9a11627ae66dc5d898022021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperundecalidine 20V, Positive-QTOFsplash10-014i-1179000000-91942fa2a840614ec2fa2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperundecalidine 40V, Positive-QTOFsplash10-001i-7920000000-5a7b8476ce8a892148c22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperundecalidine 10V, Negative-QTOFsplash10-014i-0009000000-414d92527f7d5a4a88572021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperundecalidine 20V, Negative-QTOFsplash10-014i-0109000000-fbb79d67fd57f632cf332021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperundecalidine 40V, Negative-QTOFsplash10-03di-8539000000-71d3e2ee01815eb1f8da2021-09-24Wishart LabView Spectrum
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 IDFDB002063
KNApSAcK IDC00055324
Chemspider ID23321098
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44453654
PDB IDNot Available
ChEBI ID534775
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.. .