Pandamarilactone 32 (CHEM033091)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:55:26 UTC
Update Date2016-11-09 01:20:50 UTC
Accession NumberCHEM033091
Identification
Common NamePandamarilactone 32
ClassSmall Molecule
DescriptionPandamarilactone 32 is a food flavouring. Pandamarilactone 32 is a major alkaloid from leaves of Pandanus amaryllifolius.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC18H21NO3
Average Molecular Mass299.364 g/mol
Monoisotopic Mass299.152 g/mol
CAS Registry Number152606-65-0
IUPAC Name1-{4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]butyl}-6-methylidene-1H,2H,3H,4H,5H,6H,7H-cyclopenta[b]pyridin-5-one
Traditional Name1-{4-[(2E)-4-methyl-5-oxofuran-2-ylidene]butyl}-6-methylidene-2H,3H,4H,7H-cyclopenta[b]pyridin-5-one
SMILESCC1=C\C(OC1=O)=C/CCCN1CCCC2=C1CC(=C)C2=O
InChI IdentifierInChI=1S/C18H21NO3/c1-12-11-16-15(17(12)20)7-5-9-19(16)8-4-3-6-14-10-13(2)18(21)22-14/h6,10H,1,3-5,7-9,11H2,2H3/b14-6+
InChI KeySIAHQINCBBSLKV-MKMNVTDBSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHydropyridines
Direct ParentTetrahydropyridines
Alternative Parents
Substituents
  • Tetrahydropyridine
  • 2-furanone
  • Dihydrofuran
  • Enol ester
  • Vinylogous amide
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Ketone
  • Lactone
  • Tertiary aliphatic amine
  • Tertiary amine
  • Carboxylic acid derivative
  • Enamine
  • Oxacycle
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Amine
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP2.8ALOGPS
logP2.72ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)7.62ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area46.61 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity89.03 m³·mol⁻¹ChemAxon
Polarizability33.69 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01r6-7940000000-19ff8675691835fd2230Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ufr-0195000000-30941078391e0820ea6aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0059-2390000000-811e29ee02e3d3d098c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-8900000000-9b8797410768f69680a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-8203d0c0dc1ab85e3654Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-2490000000-02c6a0064bad2517c288Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-2920000000-54d2c441cf2b38d4dcd6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0119000000-9fce412339f1cedf928dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-0292000000-60ac033974a9b26690d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-003r-0590000000-2d9861951847fc4e591cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-65f04862e30187f12557Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udj-3490000000-79ca6b09ad6c0e725562Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-1900000000-cda95b1e0b61491816b4Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0039767
FooDB IDFDB019415
Phenol Explorer IDNot Available
KNApSAcK IDC00057106
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777368
ChEBI IDNot Available
PubChem Compound ID131752722
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.