Record Information
Version1.0
Creation date2010-04-08 22:11:32 UTC
Update date2018-05-29 01:15:33 UTC
Primary IDFDB014906
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTenuazonic acid
DescriptionTenuazonic acid, also known as tenuazonate or acid, tenuazonic, 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. Based on a literature review very few articles have been published on Tenuazonic acid.
CAS Number610-88-8
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility7.6 g/LALOGPS
logP0.17ALOGPS
logP0.57ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)2.81ChemAxon
pKa (Strongest Basic)-0.55ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.73 m³·mol⁻¹ChemAxon
Polarizability20.61 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H15NO3
IUPAC name3-acetyl-5-(butan-2-yl)-4-hydroxy-2,5-dihydro-1H-pyrrol-2-one
InChI IdentifierInChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,13H,4H2,1-3H3,(H,11,14)
InChI KeyCEIZFXOZIQNICU-UHFFFAOYSA-N
Isomeric SMILESCCC(C)C1NC(=O)C(C(C)=O)=C1O
Average Molecular Weight197.231
Monoisotopic Molecular Weight197.105193351
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
  • Vinylogous acid
  • Carboxamide group
  • Ketone
  • Lactam
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Enol
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSTenuazonic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9800000000-bcfb00cf6a866cab84f3Spectrum
Predicted GC-MSTenuazonic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ffx-9220000000-3efe8522a8334eb2c562Spectrum
Predicted GC-MSTenuazonic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTenuazonic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-19a6160a2f4eb732a5c62021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-cb450a2563e6af57c58b2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-03di-0900000000-b84d2936dae91e688ba72021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-c05c5e4cffa5cbca54232016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000w-2900000000-347b74f895c5fbe863942016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9100000000-9235d19135d7b87978cf2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6t-0900000000-e4443634dd422a7ba52c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2900000000-896a08a45cd2007229ce2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-9100000000-5051d66e608a659ec7f32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-dc55dda2e38219c36c8f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-f949413f6412b576dcf82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-1bb6bae63d8eac08d4e52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-cc94bcc041f6d746620e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0005-2900000000-04182e6f71ae7ad3c8462021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-d840225406cdc8dbb01a2021-09-22View Spectrum
NMRNot Available
ChemSpider ID10633644
ChEMBL IDCHEMBL1362731
KEGG Compound IDC08511
Pubchem Compound ID54678599
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36074
CRC / DFC (Dictionary of Food Compounds) IDJXJ00-Q:JXJ00-Q
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00001554
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDTenuazonic_acid
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
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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