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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 21:19:31 UTC
Update Date2021-09-23 21:19:35 UTC
HMDB IDHMDB0302870
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-trans-Piperamide-C-7-1
Description6-trans-piperamide-c-7-1 is a member of the class of compounds known as benzodioxoles. Benzodioxoles 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. 6-trans-piperamide-c-7-1 is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 6-trans-piperamide-c-7-1 can be found in pepper (spice), which makes 6-trans-piperamide-c-7-1 a potential biomarker for the consumption of this food product.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC18H23NO3
Average Molecular Weight301.3801
Monoisotopic Molecular Weight301.167793607
IUPAC Name(6E)-7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hept-6-en-1-one
Traditional Name(6E)-7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hept-6-en-1-one
CAS Registry NumberNot Available
SMILES
O=C(CCCC\C=C\C1=CC=C2OCOC2=C1)N1CCCC1
InChI Identifier
InChI=1S/C18H23NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3,7,9-10,13H,1-2,4-6,8,11-12,14H2/b7-3+
InChI KeyUUHCCOYKUNWUQJ-XVNBXDOJSA-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-acylpyrrolidine
  • Styrene
  • Benzenoid
  • Pyrrolidine
  • 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
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
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
PropertyValueSource
logP3.77ALOGPS
logP3.22ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)0.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.77 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity86.41 m³·mol⁻¹ChemAxon
Polarizability34.89 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+174.31932859911
AllCCS[M+H-H2O]+170.90332859911
AllCCS[M+Na]+178.39632859911
AllCCS[M+NH4]+177.48632859911
AllCCS[M-H]-178.78332859911
AllCCS[M+Na-2H]-178.94832859911
AllCCS[M+HCOO]-179.27132859911
DeepCCS[M+H]+175.40430932474
DeepCCS[M-H]-173.04630932474
DeepCCS[M-2H]-205.93130932474
DeepCCS[M+Na]+181.49730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-trans-Piperamide-C-7-1 10V, Positive-QTOFsplash10-0udi-3229000000-5e0d604066cadaf452ac2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-trans-Piperamide-C-7-1 20V, Positive-QTOFsplash10-0fk9-9742000000-279ae3d7e7915108f9f52016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-trans-Piperamide-C-7-1 40V, Positive-QTOFsplash10-00di-9200000000-e6118b2ad304769343c62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-trans-Piperamide-C-7-1 10V, Negative-QTOFsplash10-0udi-0019000000-0340010ff10e343360402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-trans-Piperamide-C-7-1 20V, Negative-QTOFsplash10-0uk9-9166000000-6481c965d782f89515552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-trans-Piperamide-C-7-1 40V, Negative-QTOFsplash10-00di-9000000000-5b5533bdffd9ab6c08602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-trans-Piperamide-C-7-1 10V, Positive-QTOFsplash10-0udi-0029000000-6817b6f20dd4a9348d372021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-trans-Piperamide-C-7-1 20V, Positive-QTOFsplash10-0uk9-8797000000-ab7e6bf0b518085f1c542021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-trans-Piperamide-C-7-1 40V, Positive-QTOFsplash10-00di-7930000000-82e8b6e273e5142353962021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-trans-Piperamide-C-7-1 10V, Negative-QTOFsplash10-0udi-0009000000-d8889aea2cbe8e49784e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-trans-Piperamide-C-7-1 20V, Negative-QTOFsplash10-0udi-1029000000-93ea6f8d2bc4d98e77542021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-trans-Piperamide-C-7-1 40V, Negative-QTOFsplash10-0002-2490000000-8e23f701ba2d8b1a64062021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB006610
KNApSAcK IDC00054868
Chemspider ID9132808
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10957591
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available