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Showing Compound (±)-Rollipyrrole (FDB016636)

Record Information
Version1.0
Creation date2010-04-08 22:12:33 UTC
Update date2019-11-26 03:13:32 UTC
Primary IDFDB016636
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(±)-Rollipyrrole
Description(±)-Rollipyrrole belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms (±)-Rollipyrrole has been detected, but not quantified in, alcoholic beverages and fruits. This could make (±)-rollipyrrole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (±)-Rollipyrrole.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.27 g/LALOGPS
logP1.63ALOGPS
logP1.37ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)10.65ChemAxon
pKa (Strongest Basic)1.05ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area67.43 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity82.76 m³·mol⁻¹ChemAxon
Polarizability31.47 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H20N2O3
IUPAC name4-ethenyl-5-{[(2Z)-4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-5-methoxy-3-methyl-2,5-dihydro-1H-pyrrol-2-one
InChI IdentifierInChI=1S/C16H20N2O3/c1-6-11-9(3)13(17-15(11)20)8-16(21-5)12(7-2)10(4)14(19)18-16/h7-8H,2,6H2,1,3-5H3,(H,17,20)(H,18,19)/b13-8-
InChI KeyRDWKBPHIFOCLKH-JYRVWZFOSA-N
Isomeric SMILESCCC1=C(C)\C(NC1=O)=C\C1(NC(=O)C(C)=C1C=C)OC
Average Molecular Weight288.3416
Monoisotopic Molecular Weight288.147392516
Classification
Description Belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolines
Sub ClassNot Available
Direct ParentPyrrolines
Alternative Parents
Substituents
  • Pyrroline
  • Secondary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(±)-Rollipyrrole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-074i-2490000000-efdcb67d9f6d97b189efSpectrum
Predicted GC-MS(±)-Rollipyrrole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(±)-Rollipyrrole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0190000000-735f6170bbb1e6caa8d72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-2940000000-1fd74fd7d32ec474a35f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9500000000-3857381b54f3626896982016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-41925e38c236e679bc4f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-1590000000-f40f780a0382716947a32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9340000000-d46b8cdd1315491035052016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-b69bf0ebe4b822db31612021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-0970000000-22f24c80c15cd2f2823c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00y0-7940000000-478cd09d647013f3ff662021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0190000000-1accb3b5da66a0d694452021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05g3-2790000000-b335f759c3143c3676cf2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-1900000000-25b4af1a578828f9c6b92021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37554
CRC / DFC (Dictionary of Food Compounds) IDKQY27-O:KRY65-F
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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