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Record Information
Version1.0
Creation Date2016-07-13 19:43:02 UTC
Update Date2020-03-13 18:12:27 UTC
LmdbLMDB00131
Secondary Accession NumbersNone
Metabolite Identification
Common NameUrea
DescriptionUrea is a highly soluble organic compound formed in the liver from ammonia produced by the deamination of amino acids. It is the principal end product of protein catabolism and constitutes about one half of the total urinary solids. Urea is formed in a cyclic pathway known simply as the urea cycle. In this cycle, amino groups donated by ammonia and L-aspartate are converted to urea. Urea is essentially a waste product; it has no physiological function. It is dissolved in blood (in animals in a concentration of 2.5 - 7.5 mmol/liter) and excreted by the kidney in the urine. In addition, a small amount of urea is excreted (along with sodium chloride and water) in animal sweat.
Structure
Thumb
Synonyms
ValueSource
1728ChEBI
CarbamideChEBI
CarbonyldiamideChEBI
e927bChEBI
H2NC(O)NH2ChEBI
HarnstoffChEBI
KarbamidChEBI
urChEBI
UreeChEBI
PastaronKegg
AlphadrateHMDB
ARFHMDB
b-I-KHMDB
beta-I-KHMDB
BromisovalumHMDB
Bubber shetHMDB
CalmuridHMDB
Calmurid HCHMDB
CarbadermHMDB
Carbamide resinHMDB
Carbonyl diamideHMDB
Carbonyl diamineHMDB
CarbonyldiamineHMDB
CarmolHMDB
HelicosolHMDB
HyanitHMDB
IsoureaHMDB
KeratinaminHMDB
Keratinamin kowaHMDB
MocovinaHMDB
OnychomalHMDB
PanafilHMDB
UREHMDB
UreaphilHMDB
UreophilHMDB
BasodexanHMDB
Chemical FormulaCH4N2O
Average Molecular Weight60.0553
Monoisotopic Molecular Weight60.03236276
IUPAC Nameurea
Traditional Nameurea
CAS Registry Number57-13-6
SMILES
NC(N)=O
InChI Identifier
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
InChI KeyXSQUKJJJFZCRTK-UHFFFAOYSA-N
Chemical Taxonomy
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
  • 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
StatusDetected and Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.8ALOGPS
logP-1.4ChemAxon
logS0.84ALOGPS
pKa (Strongest Acidic)15.73ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.11 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity13.14 m³·mol⁻¹ChemAxon
Polarizability5.1 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-0002-0900000000-234545ed5860ba077237Spectrum
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-0079-3900000000-0ef80e5f5cd9dd6bd213Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-02tc-9000000000-d69da17ffbb84fb6bdcaSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0002-0900000000-234545ed5860ba077237Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0079-3900000000-0ef80e5f5cd9dd6bd213Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0002-1900000000-d805e3019d86aaf9fec0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9000000000-400d59bf59b857bd7c06Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-03di-9000000000-8f09c5d6f5e002dfa52eSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-03dl-9000000000-3d983e9f9115869f55c8Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-001i-9000000000-9404d66c59d266164c23Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-IT , positivesplash10-03di-9000000000-828ab6c68e3a46ccbd88Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-4bdf0d3bd74007ba840aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-7184b34bac3a316d9feaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-37fd015e8c20febde95aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-2fc4ec950c571662bb31Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-9000000000-3443c9c73d9a3f03e398Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-11d83d6bda76c25ec73fSpectrum
MSMass Spectrum (Electron Ionization)splash10-02tc-9000000000-871569893ccfa5dd5395Spectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Feces
  • Follicular Fluid
  • Milk
  • Plasma
  • Ruminal Fluid
  • Serum
  • Urine
  • Whole blood
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
FecesDetected but not QuantifiedNot ApplicableNot AvailableOvine details
Follicular FluidDetected and Quantified83.257 uMNot AvailableBovine
    • C. Lutwak-Mann. N...
details
MilkDetected and Quantified7480 uMNot AvailableBovine details
MilkDetected and Quantified2250 +/- 140 uMNot AvailableBovine details
MilkDetected and Quantified2250 +/- 300 uMNot AvailableBovine details
MilkDetected and Quantified2460 +/- 170 uMNot AvailableBovine details
MilkDetected and Quantified2700 +/- 120 uMNot AvailableBovine details
MilkDetected but not QuantifiedNot ApplicableNot AvailableBovine
    • Kurt J. Boudonck,...
details
MilkDetected and Quantified2930 +/- 110 uMNot AvailableBovine details
MilkDetected but not QuantifiedNot ApplicableNot AvailableBovine details
MilkDetected and Quantified10100-10800 uMNot AvailableCaprine
    • Park, Y. W; Juáre...
details
MilkDetected and Quantified6300-7100 uMNot AvailableCaprine
    • Park, Y. W; Juáre...
details
MilkDetected but not QuantifiedNot ApplicableNot AvailableBovine details
MilkDetected and Quantified10900-11800 uMNot AvailableCaprine
    • Park, Y. W; Juáre...
details
MilkDetected and Quantified9300-9800 uMNot AvailableCaprine
    • Park, Y. W; Juáre...
details
MilkDetected and Quantified4110 uMNot AvailableBovine details
MilkDetected and Quantified4570 uMNot AvailableBovine details
MilkDetected and Quantified5150 uMNot AvailableBovine details
MilkDetected and Quantified6130 uMNot AvailableBovine details
MilkDetected and Quantified6450 uMNot AvailableBovine details
MilkDetected and Quantified6490 uMNot AvailableBovine details
MilkDetected and Quantified6570 uMNot AvailableBovine details
MilkDetected and Quantified6850 uMNot AvailableBovine details
MilkDetected and Quantified6890 uMNot AvailableBovine details
MilkDetected and Quantified7160 uMNot AvailableBovine details
MilkDetected and Quantified7310 uMNot AvailableBovine details
PlasmaDetected and Quantified150.38 uMNot AvailablePorcine details
PlasmaDetected and Quantified184.43 uMNot AvailablePorcine details
PlasmaDetected and Quantified205.07 uMNot AvailablePorcine details
PlasmaDetected and Quantified429.56 uMNot AvailablePorcine details
PlasmaDetected and Quantified1145.611 +/- 449.586 uMNot AvailableBovine
    • C. R. E. Cogginsa...
details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailableBovine details
PlasmaDetected and Quantified4270 +/- 520-4920+/-660 uMNot AvailablePorcine details
PlasmaDetected and Quantified5170 +/- 430-5050+/-270 uMNot AvailablePorcine details
PlasmaDetected and Quantified6280 +/- 650-7050+/-850 uMNot AvailablePorcine details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailableOvine details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
PlasmaDetected and Quantified4060-4850 uMNot AvailablePorcine
    • Jianxiang XU,Deng...
details
Ruminal FluidDetected and Quantified890 uMNot AvailableBovine details
Ruminal FluidDetected and Quantified1870 uMNot AvailableBovine details
Ruminal FluidDetected and Quantified2570 uMNot AvailableBovine details
Ruminal FluidDetected and Quantified2920 uMNot AvailableBovine details
Ruminal FluidDetected and Quantified1,872 +/- 1,191 uMNot AvailableBovine
    • Saleem F, Bouatra...
details
Ruminal FluidDetected and Quantified1,977 +/- 792 uMNot AvailableBovine
    • Saleem F, Bouatra...
details
Ruminal FluidDetected and Quantified2,928 +/- 1,634 uMNot AvailableBovine
    • Saleem F, Bouatra...
details
Ruminal FluidDetected and Quantified898 +/- 84 uMNot AvailableBovine
    • Saleem F, Bouatra...
details
SerumDetected and Quantified7549.708-7932.689 uMNot AvailableOvine
    • Edson Ferraz Evar...
details
SerumDetected and Quantified4090 uMNot AvailablePorcine details
SerumDetected and Quantified4160 uMNot AvailablePorcine details
SerumDetected and Quantified5460 +/- 620 uMNot AvailablePorcine details
SerumDetected and Quantified4630 +/- 390 uMNot AvailablePorcine details
SerumDetected and Quantified1221.05 +/- 554.53 uMNot AvailableOvine
    • Candidate serum m...
details
SerumDetected and Quantified2420 +/- 240 uMNot AvailablePorcine details
SerumDetected and Quantified2730 +/- 310 uMNot AvailablePorcine details
SerumDetected and Quantified0.0115 +/- 0.00103 uMNot AvailablePorcine details
SerumDetected and Quantified0.0166 +/- 0.00155 uMNot AvailablePorcine details
SerumDetected and Quantified5570 uMNot AvailableBovine details
SerumDetected and Quantified6510 uMNot AvailableBovine details
SerumDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
SerumDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
SerumDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
SerumDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
SerumDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
SerumDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
SerumDetected but not QuantifiedNot ApplicableNot AvailableBovine details
SerumDetected but not QuantifiedNot ApplicableNot AvailableBovine details
SerumDetected but not QuantifiedNot ApplicableNot AvailableBovine details
SerumDetected but not QuantifiedNot ApplicableNot AvailableBovine details
SerumDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
SerumDetected but not QuantifiedNot ApplicableNot AvailableCaprine details
SerumDetected but not QuantifiedNot ApplicableNot AvailableCaprine details
UrineDetected but not QuantifiedNot ApplicableNot AvailableEquine
    • E. E. Escalona, J...
details
UrineDetected but not QuantifiedNot ApplicableNot AvailableBovine details
UrineDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
Whole bloodDetected and Quantified732.658-3603.346 uMNot AvailableBovine
    • Arthur K. Anderso...
details
DrugBank IDDB03904
HMDB IDHMDB0000294
FooDB IDFDB012174
Phenol Explorer IDNot Available
KNApSAcK IDC00007314
BiGG ID33799
BioCyc IDUREA
METLIN ID6
PDB IDNot Available
Wikipedia LinkUrea
Chemspider ID1143
ChEBI ID16199
PubChem Compound ID1176
Kegg Compound IDC00086
YMDB IDYMDB00003
ECMDB IDECMDB04172
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available