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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 01:20:39 UTC
Update Date2023-02-21 17:29:59 UTC
HMDB IDHMDB0060435
Secondary Accession Numbers
  • HMDB60435
Metabolite Identification
Common Namealpha-Fluoro-beta-ureidopropionic acid
Descriptionalpha-Fluoro-beta-ureidopropionic acid is a metabolite of fluorouracil. Fluorouracil (5-FU or f5U) (sold under the brand names Adrucil, Carac, Efudix, Efudex and Fluoroplex) is a drug that is a pyrimidine analog which is used in the treatment of cancer. It is a suicide inhibitor and works through irreversible inhibition of thymidylate synthase. It belongs to the family of drugs called antimetabolites. It is typically administered with leucovorin. (Wikipedia)
Structure
Data?1677000599
Synonyms
ValueSource
2-Fluoro-3-ureidopropionic acidKegg
2-Fluoro-3-ureidopropionateGenerator
a-Fluoro-b-ureidopropionateGenerator
a-Fluoro-b-ureidopropionic acidGenerator
alpha-Fluoro-beta-ureidopropionateGenerator
Α-fluoro-β-ureidopropionateGenerator
Α-fluoro-β-ureidopropionic acidGenerator
FUPAHMDB
2-Fluoro-3-[(C-hydroxycarbonimidoyl)amino]propanoateGenerator
Chemical FormulaC4H7FN2O3
Average Molecular Weight150.1084
Monoisotopic Molecular Weight150.044070305
IUPAC Name3-(carbamoylamino)-2-fluoropropanoic acid
Traditional Name3-(carbamoylamino)-2-fluoropropanoic acid
CAS Registry NumberNot Available
SMILES
NC(=O)NCC(F)C(O)=O
InChI Identifier
InChI=1S/C4H7FN2O3/c5-2(3(8)9)1-7-4(6)10/h2H,1H2,(H,8,9)(H3,6,7,10)
InChI KeyFKTHAKABFGARQH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAlpha-halocarboxylic acids and derivatives
Direct ParentAlpha-halocarboxylic acids
Alternative Parents
Substituents
  • Alpha-halocarboxylic acid
  • Carbonic acid derivative
  • Urea
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Alkyl fluoride
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Alkyl halide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.94 g/LALOGPS
logP-1.1ALOGPS
logP-1.2ChemAxon
logS-0.7ALOGPS
pKa (Strongest Acidic)3.52ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity28.47 m³·mol⁻¹ChemAxon
Polarizability12.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+129.35630932474
DeepCCS[M-H]-126.00730932474
DeepCCS[M-2H]-162.91830932474
DeepCCS[M+Na]+137.95830932474
AllCCS[M+H]+134.632859911
AllCCS[M+H-H2O]+130.632859911
AllCCS[M+NH4]+138.332859911
AllCCS[M+Na]+139.332859911
AllCCS[M-H]-127.232859911
AllCCS[M+Na-2H]-129.532859911
AllCCS[M+HCOO]-132.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
alpha-Fluoro-beta-ureidopropionic acidOC(=N)NCC(F)C(O)=O2679.0Standard polar33892256
alpha-Fluoro-beta-ureidopropionic acidOC(=N)NCC(F)C(O)=O1378.4Standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acidOC(=N)NCC(F)C(O)=O1738.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
alpha-Fluoro-beta-ureidopropionic acid,1TMS,isomer #1C[Si](C)(C)OC(=N)NCC(F)C(=O)O1553.1Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)C(F)CNC(=N)O1686.6Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,1TMS,isomer #3C[Si](C)(C)N=C(O)NCC(F)C(=O)O1594.6Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,1TMS,isomer #4C[Si](C)(C)N(CC(F)C(=O)O)C(=N)O1607.2Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,2TMS,isomer #1C[Si](C)(C)OC(=N)NCC(F)C(=O)O[Si](C)(C)C1560.7Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,2TMS,isomer #2C[Si](C)(C)N=C(NCC(F)C(=O)O)O[Si](C)(C)C1526.2Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,2TMS,isomer #3C[Si](C)(C)OC(=N)N(CC(F)C(=O)O)[Si](C)(C)C1583.4Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,2TMS,isomer #4C[Si](C)(C)OC(=O)C(F)CN(C(=N)O)[Si](C)(C)C1615.6Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,2TMS,isomer #5C[Si](C)(C)N=C(O)NCC(F)C(=O)O[Si](C)(C)C1645.6Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,2TMS,isomer #6C[Si](C)(C)N=C(O)N(CC(F)C(=O)O)[Si](C)(C)C1658.9Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,3TMS,isomer #1C[Si](C)(C)N=C(NCC(F)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1549.7Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,3TMS,isomer #1C[Si](C)(C)N=C(NCC(F)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1456.9Standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,3TMS,isomer #1C[Si](C)(C)N=C(NCC(F)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2027.0Standard polar33892256
alpha-Fluoro-beta-ureidopropionic acid,3TMS,isomer #2C[Si](C)(C)OC(=N)N(CC(F)C(=O)O[Si](C)(C)C)[Si](C)(C)C1590.8Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,3TMS,isomer #2C[Si](C)(C)OC(=N)N(CC(F)C(=O)O[Si](C)(C)C)[Si](C)(C)C1584.4Standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,3TMS,isomer #2C[Si](C)(C)OC(=N)N(CC(F)C(=O)O[Si](C)(C)C)[Si](C)(C)C1923.1Standard polar33892256
alpha-Fluoro-beta-ureidopropionic acid,3TMS,isomer #3C[Si](C)(C)N=C(O[Si](C)(C)C)N(CC(F)C(=O)O)[Si](C)(C)C1604.0Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,3TMS,isomer #3C[Si](C)(C)N=C(O[Si](C)(C)C)N(CC(F)C(=O)O)[Si](C)(C)C1553.0Standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,3TMS,isomer #3C[Si](C)(C)N=C(O[Si](C)(C)C)N(CC(F)C(=O)O)[Si](C)(C)C1906.8Standard polar33892256
alpha-Fluoro-beta-ureidopropionic acid,3TMS,isomer #4C[Si](C)(C)N=C(O)N(CC(F)C(=O)O[Si](C)(C)C)[Si](C)(C)C1658.8Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,3TMS,isomer #4C[Si](C)(C)N=C(O)N(CC(F)C(=O)O[Si](C)(C)C)[Si](C)(C)C1504.6Standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,3TMS,isomer #4C[Si](C)(C)N=C(O)N(CC(F)C(=O)O[Si](C)(C)C)[Si](C)(C)C1940.5Standard polar33892256
alpha-Fluoro-beta-ureidopropionic acid,4TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)N(CC(F)C(=O)O[Si](C)(C)C)[Si](C)(C)C1637.0Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,4TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)N(CC(F)C(=O)O[Si](C)(C)C)[Si](C)(C)C1598.8Standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,4TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)N(CC(F)C(=O)O[Si](C)(C)C)[Si](C)(C)C1653.2Standard polar33892256
alpha-Fluoro-beta-ureidopropionic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=N)NCC(F)C(=O)O1810.3Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(F)CNC(=N)O1892.9Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(O)NCC(F)C(=O)O1792.1Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CC(F)C(=O)O)C(=N)O1830.1Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=N)NCC(F)C(=O)O[Si](C)(C)C(C)(C)C2036.2Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(NCC(F)C(=O)O)O[Si](C)(C)C(C)(C)C2021.6Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=N)N(CC(F)C(=O)O)[Si](C)(C)C(C)(C)C2040.8Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(F)CN(C(=N)O)[Si](C)(C)C(C)(C)C2075.3Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(O)NCC(F)C(=O)O[Si](C)(C)C(C)(C)C2038.3Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(O)N(CC(F)C(=O)O)[Si](C)(C)C(C)(C)C2067.8Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(NCC(F)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2215.1Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(NCC(F)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1961.5Standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(NCC(F)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2237.7Standard polar33892256
alpha-Fluoro-beta-ureidopropionic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=N)N(CC(F)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2252.6Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=N)N(CC(F)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2167.2Standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=N)N(CC(F)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2246.5Standard polar33892256
alpha-Fluoro-beta-ureidopropionic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N(CC(F)C(=O)O)[Si](C)(C)C(C)(C)C2236.0Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N(CC(F)C(=O)O)[Si](C)(C)C(C)(C)C2091.9Standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N(CC(F)C(=O)O)[Si](C)(C)C(C)(C)C2200.3Standard polar33892256
alpha-Fluoro-beta-ureidopropionic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O)N(CC(F)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2280.9Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O)N(CC(F)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2062.5Standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O)N(CC(F)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2259.1Standard polar33892256
alpha-Fluoro-beta-ureidopropionic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N(CC(F)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2429.5Semi standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N(CC(F)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2300.2Standard non polar33892256
alpha-Fluoro-beta-ureidopropionic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)N(CC(F)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2145.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Fluoro-beta-ureidopropionic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9400000000-0d2f0903e4e704d784272017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Fluoro-beta-ureidopropionic acid GC-MS (2 TMS) - 70eV, Positivesplash10-00fv-9640000000-c34587075e9d150be6e72017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Fluoro-beta-ureidopropionic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Fluoro-beta-ureidopropionic acid 10V, Positive-QTOFsplash10-0pc0-2900000000-e7c496758ab5fbe5f76c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Fluoro-beta-ureidopropionic acid 20V, Positive-QTOFsplash10-0btc-9400000000-8ddb3e2dd15ff690315d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Fluoro-beta-ureidopropionic acid 40V, Positive-QTOFsplash10-01oy-9000000000-20a1f2cd7107a00843ec2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Fluoro-beta-ureidopropionic acid 10V, Negative-QTOFsplash10-0a4i-3900000000-01db140d3675a2cedf8e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Fluoro-beta-ureidopropionic acid 20V, Negative-QTOFsplash10-0a4u-9600000000-e10d18ab445e7ba33e932017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Fluoro-beta-ureidopropionic acid 40V, Negative-QTOFsplash10-0006-9000000000-0a6cc8f9301fbcb0eeee2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Fluoro-beta-ureidopropionic acid 10V, Positive-QTOFsplash10-0a4i-2900000000-58571a3c45ad3aea0e302021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Fluoro-beta-ureidopropionic acid 20V, Positive-QTOFsplash10-0596-9300000000-7ef3e9f9719ba74422ca2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Fluoro-beta-ureidopropionic acid 40V, Positive-QTOFsplash10-01ow-9000000000-35859bf483a470ff53ae2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Fluoro-beta-ureidopropionic acid 10V, Negative-QTOFsplash10-0a4i-1900000000-25d52ac7fb0ea88c8eb52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Fluoro-beta-ureidopropionic acid 20V, Negative-QTOFsplash10-066u-9100000000-b19a5d4c4ebc812dceb42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Fluoro-beta-ureidopropionic acid 40V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC16631
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound151244
PDB IDNot Available
ChEBI ID80625
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

General function:
Involved in hydrolase activity
Specific function:
Catalyzes the second step of the reductive pyrimidine degradation, the reversible hydrolytic ring opening of dihydropyrimidines. Can catalyze the ring opening of 5,6-dihydrouracil to N-carbamyl-alanine and of 5,6-dihydrothymine to N-carbamyl-amino isobutyrate.
Gene Name:
DPYS
Uniprot ID:
Q14117
Molecular weight:
56629.36
Reactions
5,6-Dihydro-5-fluorouracil + Water → alpha-Fluoro-beta-ureidopropionic aciddetails
General function:
Involved in hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
Specific function:
Converts N-carbamyl-beta-aminoisobutyric acid and N-carbamyl-beta-alanine to, respectively, beta-aminoisobutyric acid and beta-alanine, ammonia and carbon dioxide.
Gene Name:
UPB1
Uniprot ID:
Q9UBR1
Molecular weight:
43165.705
Reactions
alpha-Fluoro-beta-ureidopropionic acid + Water → alpha-Fluoro-beta-alanine + Carbon dioxide + Ammoniadetails