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Showing Compound 3-ureidopropionate (FDB030466)

Record Information
Version1.0
Creation date2015-05-07 19:19:03 UTC
Update date2019-11-26 03:21:45 UTC
Primary IDFDB030466
Secondary Accession Numbers
  • FDB021879
Chemical Information
FooDB Name3-ureidopropionate
DescriptionUreidopropionic acid, also known as 3-ureidopropionate or N-carbamoyl-beta-alanine, is a member of the class of compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group. Ureidopropionic acid is soluble (in water) and a weakly acidic compound (based on its pKa). Ureidopropionic acid can be found in a number of food items such as brussel sprouts, cascade huckleberry, common sage, and atlantic herring, which makes ureidopropionic acid a potential biomarker for the consumption of these food products. Ureidopropionic acid can be found primarily in blood, cerebrospinal fluid (CSF), feces, and urine. In humans, ureidopropionic acid is involved in a couple of metabolic pathways, which include beta-alanine metabolism and pyrimidine metabolism. Ureidopropionic acid is also involved in several metabolic disorders, some of which include MNGIE (mitochondrial neurogastrointestinal encephalopathy), dihydropyrimidinase deficiency, UMP synthase deficiency (orotic aciduria), and gaba-transaminase deficiency.
CAS Number462-88-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility52.7 g/LALOGPS
logP-0.98ALOGPS
logP-1.4ChemAxon
logS-0.4ALOGPS
pKa (Strongest Acidic)4.23ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity28.82 m³·mol⁻¹ChemAxon
Polarizability12.07 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H8N2O3
IUPAC name3-(carbamoylamino)propanoic acid
InChI IdentifierInChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
InChI KeyJSJWCHRYRHKBBW-UHFFFAOYSA-N
Isomeric SMILESNC(=O)NCCC(O)=O
Average Molecular Weight132.1179
Monoisotopic Molecular Weight132.053492132
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
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSUreidopropionic acid, non-derivatized, GC-MS Spectrumsplash10-002f-3910000000-bbd51b3bb30ff8d230d3Spectrum
GC-MSUreidopropionic acid, 1 TMS, GC-MS Spectrumsplash10-00n0-5900000000-00dc280a63401c96ec2aSpectrum
GC-MSUreidopropionic acid, 3 TMS, GC-MS Spectrumsplash10-0udi-2930000000-fcdce5cf4a20023c403aSpectrum
GC-MSUreidopropionic acid, 2 TMS, GC-MS Spectrumsplash10-0hr0-2900000000-8a898fc59206b3f30a13Spectrum
GC-MSUreidopropionic acid, non-derivatized, GC-MS Spectrumsplash10-002f-3910000000-bbd51b3bb30ff8d230d3Spectrum
GC-MSUreidopropionic acid, non-derivatized, GC-MS Spectrumsplash10-00n0-5900000000-00dc280a63401c96ec2aSpectrum
GC-MSUreidopropionic acid, non-derivatized, GC-MS Spectrumsplash10-0udi-2930000000-fcdce5cf4a20023c403aSpectrum
GC-MSUreidopropionic acid, non-derivatized, GC-MS Spectrumsplash10-0hr0-2900000000-8a898fc59206b3f30a13Spectrum
GC-MSUreidopropionic acid, non-derivatized, GC-MS Spectrumsplash10-0udj-1910000000-83ab1eb4328f8caae993Spectrum
GC-MSUreidopropionic acid, non-derivatized, GC-MS Spectrumsplash10-0v01-0900000000-aeacd84d8e0e91418232Spectrum
Predicted GC-MSUreidopropionic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-9000000000-f7cdf5fc49adf0b5e726Spectrum
Predicted GC-MSUreidopropionic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dr-9300000000-7b12845cd5bc4d02874cSpectrum
Predicted GC-MSUreidopropionic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUreidopropionic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUreidopropionic acid, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUreidopropionic acid, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUreidopropionic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUreidopropionic acid, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSUreidopropionic acid, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-00r6-9500000000-7ea8c95e3dc6296a07e92012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-00di-9100000000-7b61b087fbf6c821bdd02012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0596-9200000000-79dfb7a1a6838745e1782012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-014l-8900000000-9bfe2297b9071d10d7e52017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, negativesplash10-001i-2900000000-e1e9196162c1cd0606e62020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, negativesplash10-001r-5900000000-0e75c38978d4fd27ad1b2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, negativesplash10-001r-8900000000-d71c6b65e5ea4a2b98a22020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, negativesplash10-0019-9600000000-995ba80b11e5e2fdbed62020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, negativesplash10-000i-9300000000-efa2833fbedc0d3bd7462020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, negativesplash10-000i-9200000000-92bf1d8bc142b2e065f42020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, negativesplash10-000i-9100000000-e52a09e58825a4f43bbb2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, negativesplash10-000i-9000000000-0a7fa362cd3cbcf815342020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, negativesplash10-000i-9000000000-88ef7f8836542c76d47b2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, negativesplash10-000i-9000000000-223a7c6bd0e90d91dacf2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, negativesplash10-000i-9000000000-eefd307fa9aedb8dbaaa2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, negativesplash10-000i-9000000000-ae89b554e34311f8358b2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, negativesplash10-000i-9000000000-1cfc112d7baf56aa65ab2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 9V, negativesplash10-000i-9100000000-97d06beb4575ef6147d72020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 9V, negativesplash10-0a4i-9000000000-08bac9ac1941233e516c2020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01b9-7900000000-684d9877d084bfc7c9552017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-9100000000-0b6f9ea311703e9ecf132017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00b9-9000000000-1cb23a8265b8823133092017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001c-9300000000-2cec50bd5b226a288c822017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000f-9100000000-63ecd2f9ef02c677503d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-396bc860a5f8f06ff7c52017-09-01View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
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
Processing...
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