Record Information
Version1.0
Creation date2011-09-21 00:19:55 UTC
Update date2020-04-21 18:02:19 UTC
Primary IDFDB022808
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameUreidoisobutyric acid
DescriptionBeta-ureidoisobutyrate (betaUIB)is increased in the urine of patients with beta-ureidopropionase deficiency [EC 3.5.1.6].(PMID: 12271438) Ureidoisobutyric acid can be used to predict patient's individual phenotypes of enzyme deficiencies in pyrimidine metabolism when associated with a risk for severe toxicity against the antineoplastic agent 5-fluorouracil. (PMID: 12798197) [HMDB]. Ureidoisobutyric acid is found in many foods, some of which are oil palm, asian pear, sweet marjoram, and blackcurrant.
CAS Number2905-86-4
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility46.1 g/LALOGPS
logP-0.86ALOGPS
logP-0.88ChemAxon
logS-0.5ALOGPS
pKa (Strongest Acidic)4.32ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity33.4 m³·mol⁻¹ChemAxon
Polarizability13.81 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H10N2O3
IUPAC name3-(carbamoylamino)-2-methylpropanoic acid
InChI IdentifierInChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)
InChI KeyPHENTZNALBMCQD-UHFFFAOYSA-N
Isomeric SMILESCC(CNC(N)=O)C(O)=O
Average Molecular Weight146.1445
Monoisotopic Molecular Weight146.069142196
Classification
Description Belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic carbonic acids and derivatives
Sub ClassUreas
Direct ParentUreas
Alternative Parents
Substituents
  • Urea
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • 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 Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSUreidoisobutyric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-9100000000-5fb552346f153d8b9141Spectrum
Predicted GC-MSUreidoisobutyric acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00xr-9510000000-6396a4042b792437e39aSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ug1-4900000000-57fe49b6570a3a56075e2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9400000000-d75bc53f6bd8939722652015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-505e1e587ff8e3f47c4b2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udj-6900000000-d0e112adeac57b5cc6762015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfu-9600000000-38cc35413fc058ff2f4f2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-46efbc5db1bc9c62db042015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0019-8900000000-51286b64a41bad89fd802021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05gi-9100000000-835c9b02eecbd89baac82021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-40f2b4e3a071943603ee2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-3900000000-9dfc177176195ee471922021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-9000000000-0f56471f86b7f22306732021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-60a7db0ec3c9213e93472021-10-21View Spectrum
NMRNot Available
ChemSpider ID141172
ChEMBL IDNot Available
KEGG Compound IDC05100
Pubchem Compound ID160663
Pubchem Substance IDNot Available
ChEBI ID1670
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02031
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID45118
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
Pathways
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference