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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:21:27 UTC
Update Date2019-07-23 06:13:52 UTC
HMDB IDHMDB0033610
Secondary Accession Numbers
  • HMDB33610
Metabolite Identification
Common NamePandamarilactam 3x
DescriptionPandamarilactam 3x belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Pandamarilactam 3x is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862432
Synonyms
ValueSource
1-[4-(4-Methyl-5-oxo-2(5H)-furanylidene)butyl]-2-pyrrolidinone, 9ciHMDB
Pandamarilactam 3gGenerator
Pandamarilactam 3γGenerator
Chemical FormulaC13H17NO3
Average Molecular Weight235.279
Monoisotopic Molecular Weight235.120843415
IUPAC Name1-{4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]butyl}pyrrolidin-2-one
Traditional Name1-{4-[(2E)-4-methyl-5-oxofuran-2-ylidene]butyl}pyrrolidin-2-one
CAS Registry Number189179-33-7
SMILES
CC1=C\C(OC1=O)=C/CCCN1CCCC1=O
InChI Identifier
InChI=1S/C13H17NO3/c1-10-9-11(17-13(10)16)5-2-3-7-14-8-4-6-12(14)15/h5,9H,2-4,6-8H2,1H3/b11-5+
InChI KeyAEEIFNXEUWFZED-VZUCSPMQSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassFuranones
Direct ParentButenolides
Alternative Parents
Substituents
  • 2-furanone
  • Pyrrolidone
  • 2-pyrrolidone
  • N-alkylpyrrolidine
  • Enol ester
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxamide group
  • Carboxylic acid ester
  • Lactam
  • Lactone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Azacycle
  • Oxacycle
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.9 g/LALOGPS
logP1.91ALOGPS
logP1.15ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)-0.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area46.61 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity66.06 m³·mol⁻¹ChemAxon
Polarizability25.43 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002e-9300000000-6bf359d785574cae0410Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01p9-0950000000-0fdfa4fd4aaec24c03a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0400-3900000000-547eb8ef025f26116af1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pdl-9200000000-417096f9fa3eeff7838eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-2590000000-28d729c346d4754d2aeaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9780000000-12672a4ffd61d1371184Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9100000000-02e85bb8a173c28373ffSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB011721
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound100951965
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .