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Showing Compound Hydantoin-5-propionic acid (FDB022493)

Record Information
Version1.0
Creation date2011-09-21 00:14:52 UTC
Update date2015-07-21 06:57:14 UTC
Primary IDFDB022493
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHydantoin-5-propionic acid
DescriptionHydantoin-5-propionic acid, also known as hydantoin-propionate, belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4. Hydantoin-5-propionic acid exists in all living organisms, ranging from bacteria to humans. Hydantoin-5-propionic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make hydantoin-5-propionic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Hydantoin-5-propionic acid.
CAS Number5624-26-0
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility7.45 g/LALOGPS
logP-1.4ALOGPS
logP-1.2ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)3.92ChemAxon
pKa (Strongest Basic)-8.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area95.5 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.33 m³·mol⁻¹ChemAxon
Polarizability15.11 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H8N2O4
IUPAC name3-(2,5-dioxoimidazolidin-4-yl)propanoic acid
InChI IdentifierInChI=1S/C6H8N2O4/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)
InChI KeyVWFWNXQAMGDPGG-UHFFFAOYSA-N
Isomeric SMILESOC(=O)CCC1NC(=O)NC1=O
Average Molecular Weight172.1387
Monoisotopic Molecular Weight172.048406754
Classification
Description Belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolidines
Sub ClassImidazolidines
Direct ParentHydantoins
Alternative Parents
Substituents
  • Hydantoin
  • Alpha-amino acid or derivatives
  • 5-monosubstituted hydantoin
  • N-acyl urea
  • Ureide
  • Dicarboximide
  • Carbonic acid derivative
  • Urea
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSHydantoin-5-propionic acid, 3 TMS, GC-MS Spectrumsplash10-0a4i-3961000000-07de24d94e2304e2b597Spectrum
GC-MSHydantoin-5-propionic acid, 4 TMS, GC-MS Spectrumsplash10-0059-3519000000-2edee3d23ebfb1aed306Spectrum
GC-MSHydantoin-5-propionic acid, non-derivatized, GC-MS Spectrumsplash10-0a4i-3961000000-07de24d94e2304e2b597Spectrum
GC-MSHydantoin-5-propionic acid, non-derivatized, GC-MS Spectrumsplash10-0059-3519000000-2edee3d23ebfb1aed306Spectrum
Predicted GC-MSHydantoin-5-propionic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0f6t-9600000000-72cc8eb79a0737df29a0Spectrum
Predicted GC-MSHydantoin-5-propionic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ba-9720000000-c1c0fbcd1ed84d9507acSpectrum
Predicted GC-MSHydantoin-5-propionic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-19934f3de22343e3db0e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pc0-5900000000-c3114ac773b2d9b752702017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-46959f6a9b40876211872017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-4fb2343d2f66db0c68902017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ffx-4900000000-6c01203d4c8c99cf8f6c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-d153c6a3d156a466ad592017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-5ee56d718be837eede1e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9300000000-4798e4cff31bc0a178e62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-f929846fd3d130f328a32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-4e0de47e878bed79a35b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-2900000000-4150d50600586f3cb1482021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-18812b534520e16613162021-09-22View Spectrum
NMRNot Available
ChemSpider ID761
ChEMBL IDNot Available
KEGG Compound IDC05565
Pubchem Compound ID782
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01212
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference