Livestock Metabolome Database: Showing metabocard for Urea (LMDB00131)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-07-13 19:43:02 UTC

Update Date

2021-04-30 20:57:59 UTC

Lmdb

LMDB00131

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Urea

Description

Urea 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

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1728	ChEBI
Carbamide	ChEBI
Carbonyldiamide	ChEBI
e927b	ChEBI
H2NC(O)NH2	ChEBI
Harnstoff	ChEBI
Karbamid	ChEBI
ur	ChEBI
Uree	ChEBI
Pastaron	Kegg
Alphadrate	HMDB
ARF	HMDB
b-I-K	HMDB
beta-I-K	HMDB
Bromisovalum	HMDB
Bubber shet	HMDB
Calmurid	HMDB
Calmurid HC	HMDB
Carbaderm	HMDB
Carbamide resin	HMDB
Carbonyl diamide	HMDB
Carbonyl diamine	HMDB
Carbonyldiamine	HMDB
Carmol	HMDB
Helicosol	HMDB
Hyanit	HMDB
Isourea	HMDB
Keratinamin	HMDB
Keratinamin kowa	HMDB
Mocovina	HMDB
Onychomal	HMDB
Panafil	HMDB
URE	HMDB
Ureaphil	HMDB
Ureophil	HMDB
Basodexan	HMDB

Chemical Formula

CH₄N₂O

Average Molecular Weight

60.0553

Monoisotopic Molecular Weight

60.03236276

IUPAC Name

urea

Traditional Name

urea

CAS Registry Number

57-13-6

SMILES

NC(N)=O

InChI Identifier

InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)

InChI Key

XSQUKJJJFZCRTK-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic carbonic acids and derivatives

Sub Class

Ureas

Direct Parent

Ureas

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 Framework

Aliphatic acyclic compounds

External Descriptors

one-carbon compound (CHEBI:48376 )
isourea (CHEBI:48376 )
a small molecule (UREA )

Ontology

Status

Detected and Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.8	ALOGPS
logP	-1.4	ChemAxon
logS	0.84	ALOGPS
pKa (Strongest Acidic)	15.73	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.11 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	13.14 m³·mol⁻¹	ChemAxon
Polarizability	5.1 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0002-0900000000-234545ed5860ba077237	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-0079-3900000000-0ef80e5f5cd9dd6bd213	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-02tc-9000000000-d69da17ffbb84fb6bdca	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0900000000-234545ed5860ba077237	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0079-3900000000-0ef80e5f5cd9dd6bd213	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-1900000000-d805e3019d86aaf9fec0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9000000000-400d59bf59b857bd7c06	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-03di-9000000000-8f09c5d6f5e002dfa52e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-03dl-9000000000-3d983e9f9115869f55c8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-001i-9000000000-9404d66c59d266164c23	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , positive	splash10-03di-9000000000-828ab6c68e3a46ccbd88	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-01ot-9000000000-91554974873c3217dc93	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-03di-9000000000-9d3431eab9093f365e2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-4bdf0d3bd74007ba840a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-7184b34bac3a316d9fea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-37fd015e8c20febde95a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-2fc4ec950c571662bb31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-9000000000-3443c9c73d9a3f03e398	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-11d83d6bda76c25ec73f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052f-9000000000-39cd266ec67397ab213f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-90726b17dc36e29c5299	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-90726b17dc36e29c5299	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-9000000000-95a1106bd10162ddd326	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-b759ce75f0e73d2777db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-fd9f25340762315b4515	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-02tc-9000000000-871569893ccfa5dd5395	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Feces
Follicular Fluid
Milk
Plasma
Ruminal Fluid
Serum
Urine
Whole blood

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Feces	Detected but not Quantified	Not Applicable	Not Available	Ovine	17249687	details
Follicular Fluid	Detected and Quantified	83.257 uM	Not Available	Bovine	C. Lutwak-Mann. N...	details
Milk	Detected and Quantified	7480 uM	Not Available	Bovine	9718493	details
Milk	Detected and Quantified	2250 +/- 140 uM	Not Available	Bovine	23040012	details
Milk	Detected and Quantified	2250 +/- 300 uM	Not Available	Bovine	23040012	details
Milk	Detected and Quantified	2460 +/- 170 uM	Not Available	Bovine	23040012	details
Milk	Detected and Quantified	2700 +/- 120 uM	Not Available	Bovine	23040012	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	Kurt J. Boudonck,...	details
Milk	Detected and Quantified	2930 +/- 110 uM	Not Available	Bovine	23040012	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	23497994	details
Milk	Detected and Quantified	10100-10800 uM	Not Available	Caprine	Park, Y. W; Juáre...	details
Milk	Detected and Quantified	6300-7100 uM	Not Available	Caprine	Park, Y. W; Juáre...	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	25108860	details
Milk	Detected and Quantified	10900-11800 uM	Not Available	Caprine	Park, Y. W; Juáre...	details
Milk	Detected and Quantified	9300-9800 uM	Not Available	Caprine	Park, Y. W; Juáre...	details
Milk	Detected and Quantified	4110 uM	Not Available	Bovine	9718493	details
Milk	Detected and Quantified	4570 uM	Not Available	Bovine	9718493	details
Milk	Detected and Quantified	5150 uM	Not Available	Bovine	9718493	details
Milk	Detected and Quantified	6130 uM	Not Available	Bovine	9718493	details
Milk	Detected and Quantified	6450 uM	Not Available	Bovine	9718493	details
Milk	Detected and Quantified	6490 uM	Not Available	Bovine	9718493	details
Milk	Detected and Quantified	6570 uM	Not Available	Bovine	9718493	details
Milk	Detected and Quantified	6850 uM	Not Available	Bovine	9718493	details
Milk	Detected and Quantified	6890 uM	Not Available	Bovine	9718493	details
Milk	Detected and Quantified	7160 uM	Not Available	Bovine	9718493	details
Milk	Detected and Quantified	7310 uM	Not Available	Bovine	9718493	details
Plasma	Detected and Quantified	150.38 uM	Not Available	Porcine	25820777	details
Plasma	Detected and Quantified	184.43 uM	Not Available	Porcine	25820777	details
Plasma	Detected and Quantified	205.07 uM	Not Available	Porcine	25820777	details
Plasma	Detected and Quantified	429.56 uM	Not Available	Porcine	25820777	details
Plasma	Detected and Quantified	1145.611 +/- 449.586 uM	Not Available	Bovine	C. R. E. Cogginsa...	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Porcine	25502722	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Bovine	25913299	details
Plasma	Detected and Quantified	4270 +/- 520-4920+/-660 uM	Not Available	Porcine	22513987	details
Plasma	Detected and Quantified	5170 +/- 430-5050+/-270 uM	Not Available	Porcine	22513987	details
Plasma	Detected and Quantified	6280 +/- 650-7050+/-850 uM	Not Available	Porcine	22513987	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Ovine	17249687	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Porcine	22675387	details
Plasma	Detected and Quantified	4060-4850 uM	Not Available	Porcine	Jianxiang XU,Deng...	details
Ruminal Fluid	Detected and Quantified	890 uM	Not Available	Bovine	22959937	details
Ruminal Fluid	Detected and Quantified	1870 uM	Not Available	Bovine	22959937	details
Ruminal Fluid	Detected and Quantified	2570 uM	Not Available	Bovine	22959937	details
Ruminal Fluid	Detected and Quantified	2920 uM	Not Available	Bovine	22959937	details
Ruminal Fluid	Detected and Quantified	1,872 +/- 1,191 uM	Not Available	Bovine	Saleem F, Bouatra...	details
Ruminal Fluid	Detected and Quantified	1,977 +/- 792 uM	Not Available	Bovine	Saleem F, Bouatra...	details
Ruminal Fluid	Detected and Quantified	2,928 +/- 1,634 uM	Not Available	Bovine	Saleem F, Bouatra...	details
Ruminal Fluid	Detected and Quantified	898 +/- 84 uM	Not Available	Bovine	Saleem F, Bouatra...	details
Serum	Detected and Quantified	1797.4788 +/- 574.4569 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	1001.3457 +/- 496.1794 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	944.4004 +/- 239.6608 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	7549.708-7932.689 uM	Not Available	Ovine	Edson Ferraz Evar...	details
Serum	Detected and Quantified	2518.7022 +/- 857.1601 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	2069.4749 +/- 764.1366 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	4090 uM	Not Available	Porcine	23255817	details
Serum	Detected and Quantified	4160 uM	Not Available	Porcine	23255817	details
Serum	Detected and Quantified	1906.8428 +/- 659.0697 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	5460 +/- 620 uM	Not Available	Porcine	21429726	details
Serum	Detected and Quantified	4630 +/- 390 uM	Not Available	Porcine	21429726	details
Serum	Detected and Quantified	1702.9529 +/- 339.4803 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	1221.05 +/- 554.53 uM	Not Available	Ovine	Candidate serum m...	details
Serum	Detected and Quantified	1740.9215 +/- 665.9594 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	2420 +/- 240 uM	Not Available	Porcine	18989615	details
Serum	Detected and Quantified	2730 +/- 310 uM	Not Available	Porcine	18989615	details
Serum	Detected and Quantified	1848.8223 +/- 643.6602 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	1075.551 +/- 502.68 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	1994.6906 +/- 740.9674 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	0.0115 +/- 0.00103 uM	Not Available	Porcine	19847666	details
Serum	Detected and Quantified	0.0166 +/- 0.00155 uM	Not Available	Porcine	19847666	details
Serum	Detected and Quantified	1814.3941 +/- 660.6554 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	2026.6847 +/- 886.7832 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	1135.7215 +/- 506.7024 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	900.5571 +/- 209.1061 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	1923.5279 +/- 652.794 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	5570 uM	Not Available	Bovine	2286555	details
Serum	Detected and Quantified	6510 uM	Not Available	Bovine	2286555	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Porcine	21942754	details
Serum	Detected and Quantified	1649.4706 +/- 519.6139 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Porcine	18989615	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Porcine	23255817	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Porcine	26020888	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Porcine	22761248	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Porcine	21584308	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Bovine	25372282	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Bovine	25372282	details
Serum	Detected and Quantified	1001.1237 +/- 363.3022 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Bovine	25372282	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Bovine	25372282	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Porcine	21429726	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Caprine	24214495	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Caprine	24214495	details
Serum	Detected and Quantified	1058.9172 +/- 329.6185 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	1932.0772 +/- 500.7701 uM	Normal	Ovine	Goldansaz et al.,...	details
Urine	Detected but not Quantified	Not Applicable	Not Available	Equine	E. E. Escalona, J...	details
Urine	Detected but not Quantified	Not Applicable	Not Available	Bovine	22059599	details
Urine	Detected but not Quantified	Not Applicable	Not Available	Porcine	21859467	details
Whole blood	Detected and Quantified	732.658-3603.346 uM	Not Available	Bovine	Arthur K. Anderso...	details