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L-3-Aminodihydro-2(3H)-furanone (FDB000468)

Record Information
Version1.0
Creation date2010-04-08 22:04:35 UTC
Update date2020-02-24 19:10:07 UTC
Primary IDFDB000468
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameL-3-Aminodihydro-2(3H)-furanone
DescriptionL-3-Aminodihydro-2(3H)-furanone, also known as Hsl or 2-aminobutan-4-olide, belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. L-3-Aminodihydro-2(3H)-furanone has been detected, but not quantified in, common peas (Pisum sativum) and pulses. This could make L-3-aminodihydro-2(3H)-furanone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on L-3-Aminodihydro-2(3H)-furanone.
CAS Number1192-20-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility695 g/LALOGPS
logP-1.4ALOGPS
logP-0.9ChemAxon
logS0.84ALOGPS
pKa (Strongest Basic)7.33ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity23.41 m³·mol⁻¹ChemAxon
Polarizability9.47 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H7NO2
IUPAC name3-aminooxolan-2-one
InChI IdentifierInChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2
InChI KeyQJPWUUJVYOJNMH-UHFFFAOYSA-N
Isomeric SMILESNC1CCOC1=O
Average Molecular Weight101.1039
Monoisotopic Molecular Weight101.047678473
Classification
Description Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid esters
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Lactone
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 47.52%; H 6.98%; N 13.85%; O 31.65%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSL-3-Aminodihydro-2(3H)-furanone, non-derivatized, GC-MS Spectrumsplash10-0uk9-0950000000-03048a23c7fb90226a53Spectrum
GC-MSL-3-Aminodihydro-2(3H)-furanone, non-derivatized, GC-MS Spectrumsplash10-0uk9-0950000000-03048a23c7fb90226a53Spectrum
Predicted GC-MSL-3-Aminodihydro-2(3H)-furanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-9000000000-b9d5d3a95eb0f3d817b0Spectrum
Predicted GC-MSL-3-Aminodihydro-2(3H)-furanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSL-3-Aminodihydro-2(3H)-furanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSL-3-Aminodihydro-2(3H)-furanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-5900000000-bebe5f868850849169922016-06-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zfr-9200000000-ea641bb623272ddad9422016-06-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-4265b936b19415f968fa2016-06-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1900000000-4f2b97073c445663557a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-9300000000-691a47924bf6a5d4fcc42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zml-9000000000-cb080a7af4bdb51b5c2b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zmi-9500000000-73ccafe0825e008307132021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-e2e4ad1a4aaa53d5e6ef2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4u-9000000000-0535253a493b487421bc2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-5900000000-dcbd9472bd7826d8ab9b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0piu-9200000000-c15fdf2019bc2c67746b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-6f1e0fd9ac45551fad9d2021-09-24View Spectrum
NMRNot Available
ChemSpider ID66194
ChEMBL IDNot Available
KEGG Compound IDC02926
Pubchem Compound ID73509
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29387
CRC / DFC (Dictionary of Food Compounds) IDBCR48-X:BCR49-Y
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
FoodReference
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