Record Information
Version1.0
Creation date2015-05-07 20:50:50 UTC
Update date2019-11-26 03:22:05 UTC
Primary IDFDB031034
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-carbamoylglycine
DescriptionN-carbamoylglycine, also known as glycoluric acid or hydantoic acid, is a member of the class of compounds known as N-carbamoyl-alpha amino acids. N-carbamoyl-alpha amino acids are compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom. N-carbamoylglycine is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). N-carbamoylglycine can be found in a number of food items such as persimmon, summer savory, tarragon, and coriander, which makes N-carbamoylglycine a potential biomarker for the consumption of these food products.
CAS Number462-60-2
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility3.28 g/LALOGPS
logP-1.6ALOGPS
logP-2.4ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)15ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area93.41 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity35.06 m³·mol⁻¹ChemAxon
Polarizability10 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC3H6N2O3
IUPAC name2-[(C-hydroxycarbonimidoyl)amino]acetic acid
InChI IdentifierInChI=1S/C3H6N2O3/c4-3(8)5-1-2(6)7/h1H2,(H,6,7)(H3,4,5,8)
InChI KeyKZVRXPPUJQRGFN-UHFFFAOYSA-N
Isomeric SMILESOC(=O)CNC(O)=N
Average Molecular Weight118.092
Monoisotopic Molecular Weight118.037842061
Classification
Description Belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids. N-carbamoyl-alpha amino acids are compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-carbamoyl-alpha amino acids
Alternative Parents
Substituents
  • N-carbamoyl-alpha-amino acid
  • Urea
  • Carbonic acid derivative
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00or-9600000000-c4e3696eb1428d7f21892019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9100000000-b5142c40ac1a9c7e94852019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9000000000-0871699ef94f6b7914d52019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9200000000-dec0fe202abbf59bbf422019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-39b2965ceffa93934fbc2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-ccf535dce673c2a272cc2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0096-9100000000-4a03bd5a4bbcf43be1fb2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-411a1a6eae4ab195e9372021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-4f1f0e4d0208f1f7ea512021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dl-9100000000-a5b4fdc5f245f65560562021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0007-9000000000-11ebda758aa2d8338ad82021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-90726b17dc36e29c52992021-10-21View 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 IDNot Available
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
AbaloneExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AbiyuchExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AcerolaExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AcornExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
Adzuki beanExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AgarExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AgaveExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
Alaska blueberryExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
Alaska wild rhubarbExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AlfalfaExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
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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