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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

enzymes (3) Show 3 proteins

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2020-06-30 19:00:55 UTC

HMDB ID

HMDB0001096

Secondary Accession Numbers

HMDB01096

Metabolite Identification

Common Name

Carbamoyl phosphate

Description

Carbamoyl phosphate, also known as carbamoyl-p or phosphate, carbamyl, belongs to the class of organic compounds known as organic phosphoric acids and derivatives. These are organic compounds containing phosphoric acid or a derivative thereof. Carbamoyl phosphate is a moderately acidic compound (based on its pKa). Carbamoyl phosphate exists in all living species, ranging from bacteria to humans. Within humans, carbamoyl phosphate participates in a number of enzymatic reactions. In particular, carbamoyl phosphate can be biosynthesized from L-glutamine and hydrogen carbonate through the action of the enzyme cad protein. In addition, carbamoyl phosphate can be converted into ureidosuccinic acid through the action of the enzyme cad protein. Its enzymatic counterpart, carbamoyl phosphate synthetase I (CPS I), interacts with a class of molecules called sirtuins, NAD dependent protein deacetylases, and ATP to form carbamoyl phosphate. It is produced from bicarbonate, ammonia (derived from amino acids), and phosphate (from ATP). In humans, carbamoyl phosphate is involved in the metabolic disorder called the beta-ureidopropionase deficiency pathway. Outside of the human body, Carbamoyl phosphate has been detected, but not quantified in, several different foods, such as cucurbita, peanuts, common oregano, figs, and chinese water chestnuts. This could make carbamoyl phosphate a potential biomarker for the consumption of these foods. Carbamoyl phosphate is a potentially toxic compound. CP then enters the urea cycle in which it reacts with ornithine (a process catalyzed by the enzyme ornithine transcarbamylase) to form citrulline. A defect in the CPS I enzyme, and a subsequent deficiency in the production of carbamoyl phosphate has been linked to hyper-ammonemia in humans. In land-dwelling animals, it is an intermediary metabolite in nitrogen disposal through the urea cycle and the synthesis of pyrimidines. Carbamoyl phosphate is an anion of biochemical significance.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
Aminocarbonyl dihydrogen phosphate	ChEBI
Carbamic phosphoric monoanhydride	ChEBI
Carbamyl phosphate	ChEBI
Monocarbamoyl phosphate	ChEBI
Phosphoric acid mono(formamide)ester	ChEBI
Aminocarbonyl dihydrogen phosphoric acid	Generator
Carbamoyl phosphoric acid	Generator
Carbamyl phosphoric acid	Generator
Monocarbamoyl phosphoric acid	Generator
Phosphate mono(formamide)ester	Generator
Carbamic acid monoanhydride with phosphorate	HMDB
Carbamic acid monoanhydride with phosphoric acid	HMDB
Carbamoyl-P	HMDB
Carbamoyl-phosphate	HMDB
Carbamoylphosphate	HMDB
Carbamyl-phosphate	HMDB
Phosphate, carbamyl	MeSH, HMDB
Phosphate, carbamoyl	MeSH, HMDB
(Carbamoyloxy)phosphonic acid	HMDB
Carbamoyl phosphate	HMDB

Chemical Formula

CH₄NO₅P

Average Molecular Weight

141.0199

Monoisotopic Molecular Weight

140.982708755

IUPAC Name

(carbamoyloxy)phosphonic acid

Traditional Name

carbamoyl-phosphate

CAS Registry Number

590-55-6

SMILES

NC(=O)OP(O)(O)=O

InChI Identifier

InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)

InChI Key

FFQKYPRQEYGKAF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic phosphoric acids and derivatives. These are organic compounds containing phosphoric acid or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Not Available

Direct Parent

Organic phosphoric acids and derivatives

Alternative Parents

Substituents

Organic phosphoric acid derivative
Carboximidic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

one-carbon compound (CHEBI:17672 )
acyl monophosphate (CHEBI:17672 )

Ontology

Physiological effect

Adverse health effect

Genetic disorder

Nontypified gene mutations

Urea cycle disorder

Argininemia (PMID: 26971250 , PMID: 11281457 , PMID: 28659245 , +14

Source	Link
Pubmed	PMID: 26971250
Pubmed	PMID: 11281457
Pubmed	PMID: 28659245
Pubmed	PMID: 2044610
Pubmed	PMID: 28028301
Pubmed	PMID: 28132756
Pubmed	PMID: 2311630
Pubmed	PMID: 27294788
Pubmed	PMID: 11092761
Pubmed	PMID: 26066683
Pubmed	PMID: 25691415
Pubmed	PMID: 7595563
Pubmed	PMID: 2311630
Pubmed	PMID: 26123990
Pubmed	PMID: 31963255
Pubmed	PMID: 16139832
Pubmed	PMID: 30817767

)

Argininosuccinic aciduria
Carbamoyl phosphate synthetase deficiency
Citrullinemia type i

Organic acidemia

Succinic semialdehyde dehydrogenase deficiency (PMID: 11978597 , PMID: 12127325 , PMID: 12127325 , +1

Source	Link
Pubmed	PMID: 11978597
Pubmed	PMID: 12127325
Pubmed	PMID: 12127325
Pubmed	PMID: 8087979

)

Inborn errors of metabolism

Canavan disease (PMID: 3818951 , PMID: 11307586 , PMID: 832430 , +51

Source	Link
Pubmed	PMID: 3818951
Pubmed	PMID: 11307586
Pubmed	PMID: 832430
Pubmed	PMID: 11887176
Pubmed	PMID: 16139832
Pubmed	PMID: 6656991
Pubmed	PMID: 12847698
Pubmed	PMID: 22626821
Pubmed	PMID: 15965771
Pubmed	PMID: 23249873
Pubmed	PMID: 16139832
Pubmed	PMID: 24023812
Pubmed	PMID: 6268573
Pubmed	PMID: 19081307
Pubmed	PMID: 7296840
Pubmed	PMID: 15651030
Pubmed	PMID: 10102904
Pubmed	PMID: 12675874
Pubmed	PMID: 26010610
Pubmed	PMID: 32966057
Pubmed	PMID: 28278231
Pubmed	PMID: 21505807
Pubmed	PMID: 21359215
Pubmed	PMID: 26537508
Pubmed	PMID: 24027187
Pubmed	PMID: 9554495
Pubmed	PMID: 7877593
Pubmed	PMID: 7449082
Pubmed	PMID: 20151198
Pubmed	PMID: 15116424
Pubmed	PMID: 9129323
Pubmed	PMID: 16324927
Pubmed	PMID: 19678709
Pubmed	PMID: 9663253
Pubmed	PMID: 9607216
Pubmed	PMID: 8595732
Pubmed	PMID: 28157703
Pubmed	PMID: 15640471
Pubmed	PMID: 19248870
Pubmed	PMID: 16755268
Pubmed	PMID: 16522902
Pubmed	PMID: 23823132
Pubmed	PMID: 15558695
Pubmed	PMID: 30817767
Pubmed	PMID: 11936689
Pubmed	PMID: 24909877
Pubmed	PMID: 31506554
Pubmed	PMID: 9816152
Pubmed	PMID: 3354621
Pubmed	PMID: 3354621
Pubmed	PMID: 8087979
Pubmed	PMID: 2512436
Pubmed	PMID: 27012787
Pubmed	PMID: 7067131

)

Dihydropyrimidinase deficiency (PMID: 17383919 )

Disposition

Biological location

Cellular substructure

Organelle

Endoplasmic reticulum

Non-excretory biofluid

Saliva

Organ

Spleen

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Physical Properties

State

Solid

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	15.6 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-1.2	ChemAxon
logS	-0.96	ALOGPS
pKa (Strongest Acidic)	1.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	109.85 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	22.48 m³·mol⁻¹	ChemAxon
Polarizability	9.12 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	127.241	31661259
DarkChem	[M-H]-	120.1	31661259
AllCCS	[M+H]+	134.422	32859911
AllCCS	[M-H]-	123.946	32859911
DeepCCS	[M+H]+	113.536	30932474
DeepCCS	[M-H]-	110.787	30932474
DeepCCS	[M-2H]-	147.416	30932474
DeepCCS	[M+Na]+	122.032	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carbamoyl phosphate	NC(=O)OP(O)(O)=O	2172.8	Standard polar	33892256
Carbamoyl phosphate	NC(=O)OP(O)(O)=O	1161.2	Standard non polar	33892256
Carbamoyl phosphate	NC(=O)OP(O)(O)=O	1402.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carbamoyl phosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OC(N)=O	1352.9	Semi standard non polar	33892256
Carbamoyl phosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OC(N)=O	1422.2	Standard non polar	33892256
Carbamoyl phosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OC(N)=O	2583.0	Standard polar	33892256
Carbamoyl phosphate,1TMS,isomer #2	C[Si](C)(C)NC(=O)OP(=O)(O)O	1473.0	Semi standard non polar	33892256
Carbamoyl phosphate,1TMS,isomer #2	C[Si](C)(C)NC(=O)OP(=O)(O)O	1556.5	Standard non polar	33892256
Carbamoyl phosphate,1TMS,isomer #2	C[Si](C)(C)NC(=O)OP(=O)(O)O	2830.2	Standard polar	33892256
Carbamoyl phosphate,2TMS,isomer #1	C[Si](C)(C)OP(=O)(OC(N)=O)O[Si](C)(C)C	1414.9	Semi standard non polar	33892256
Carbamoyl phosphate,2TMS,isomer #1	C[Si](C)(C)OP(=O)(OC(N)=O)O[Si](C)(C)C	1515.6	Standard non polar	33892256
Carbamoyl phosphate,2TMS,isomer #1	C[Si](C)(C)OP(=O)(OC(N)=O)O[Si](C)(C)C	2321.0	Standard polar	33892256
Carbamoyl phosphate,2TMS,isomer #2	C[Si](C)(C)NC(=O)OP(=O)(O)O[Si](C)(C)C	1473.5	Semi standard non polar	33892256
Carbamoyl phosphate,2TMS,isomer #2	C[Si](C)(C)NC(=O)OP(=O)(O)O[Si](C)(C)C	1577.8	Standard non polar	33892256
Carbamoyl phosphate,2TMS,isomer #2	C[Si](C)(C)NC(=O)OP(=O)(O)O[Si](C)(C)C	2269.4	Standard polar	33892256
Carbamoyl phosphate,2TMS,isomer #3	C[Si](C)(C)N(C(=O)OP(=O)(O)O)[Si](C)(C)C	1570.8	Semi standard non polar	33892256
Carbamoyl phosphate,2TMS,isomer #3	C[Si](C)(C)N(C(=O)OP(=O)(O)O)[Si](C)(C)C	1682.9	Standard non polar	33892256
Carbamoyl phosphate,2TMS,isomer #3	C[Si](C)(C)N(C(=O)OP(=O)(O)O)[Si](C)(C)C	2323.9	Standard polar	33892256
Carbamoyl phosphate,3TMS,isomer #1	C[Si](C)(C)NC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1539.9	Semi standard non polar	33892256
Carbamoyl phosphate,3TMS,isomer #1	C[Si](C)(C)NC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1628.6	Standard non polar	33892256
Carbamoyl phosphate,3TMS,isomer #1	C[Si](C)(C)NC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1978.8	Standard polar	33892256
Carbamoyl phosphate,3TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C	1575.5	Semi standard non polar	33892256
Carbamoyl phosphate,3TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C	1628.3	Standard non polar	33892256
Carbamoyl phosphate,3TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C	1875.0	Standard polar	33892256
Carbamoyl phosphate,4TMS,isomer #1	C[Si](C)(C)OP(=O)(OC(=O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	1605.8	Semi standard non polar	33892256
Carbamoyl phosphate,4TMS,isomer #1	C[Si](C)(C)OP(=O)(OC(=O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	1702.6	Standard non polar	33892256
Carbamoyl phosphate,4TMS,isomer #1	C[Si](C)(C)OP(=O)(OC(=O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	1702.6	Standard polar	33892256
Carbamoyl phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OC(N)=O	1638.2	Semi standard non polar	33892256
Carbamoyl phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OC(N)=O	1650.0	Standard non polar	33892256
Carbamoyl phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OC(N)=O	2824.5	Standard polar	33892256
Carbamoyl phosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)OP(=O)(O)O	1731.1	Semi standard non polar	33892256
Carbamoyl phosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)OP(=O)(O)O	1714.8	Standard non polar	33892256
Carbamoyl phosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)OP(=O)(O)O	2968.8	Standard polar	33892256
Carbamoyl phosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OC(N)=O)O[Si](C)(C)C(C)(C)C	1838.0	Semi standard non polar	33892256
Carbamoyl phosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OC(N)=O)O[Si](C)(C)C(C)(C)C	1918.9	Standard non polar	33892256
Carbamoyl phosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OC(N)=O)O[Si](C)(C)C(C)(C)C	2674.8	Standard polar	33892256
Carbamoyl phosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	1915.7	Semi standard non polar	33892256
Carbamoyl phosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	1929.6	Standard non polar	33892256
Carbamoyl phosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	2587.6	Standard polar	33892256
Carbamoyl phosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)OP(=O)(O)O)[Si](C)(C)C(C)(C)C	1984.5	Semi standard non polar	33892256
Carbamoyl phosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)OP(=O)(O)O)[Si](C)(C)C(C)(C)C	2030.0	Standard non polar	33892256
Carbamoyl phosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)OP(=O)(O)O)[Si](C)(C)C(C)(C)C	2416.1	Standard polar	33892256
Carbamoyl phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2138.2	Semi standard non polar	33892256
Carbamoyl phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2121.9	Standard non polar	33892256
Carbamoyl phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2417.9	Standard polar	33892256
Carbamoyl phosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2175.4	Semi standard non polar	33892256
Carbamoyl phosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2208.4	Standard non polar	33892256
Carbamoyl phosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2205.0	Standard polar	33892256
Carbamoyl phosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2360.9	Semi standard non polar	33892256
Carbamoyl phosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2392.6	Standard non polar	33892256
Carbamoyl phosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2148.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carbamoyl phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9100000000-6a951539300f7f5b64d6	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbamoyl phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbamoyl phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbamoyl phosphate 10V, Positive-QTOF	splash10-0002-9000000000-1e9b8619eed467aca3cc	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbamoyl phosphate 20V, Positive-QTOF	splash10-0002-9000000000-49d39aaea7b7b239f046	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbamoyl phosphate 40V, Positive-QTOF	splash10-0005-9000000000-ff8b83b8641d1d23539f	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbamoyl phosphate 10V, Negative-QTOF	splash10-002b-9100000000-9b7601209f4777504c50	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbamoyl phosphate 20V, Negative-QTOF	splash10-004i-9000000000-068148ee9b7b7acd6692	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbamoyl phosphate 40V, Negative-QTOF	splash10-004i-9000000000-2eef12354837d65af0c1	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbamoyl phosphate 10V, Positive-QTOF	splash10-0002-9200000000-df9df6c92477a4e65654	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbamoyl phosphate 20V, Positive-QTOF	splash10-0002-9000000000-82163424a165525ca974	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbamoyl phosphate 40V, Positive-QTOF	splash10-0006-9000000000-959c63a896bb7c629164	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbamoyl phosphate 10V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbamoyl phosphate 20V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbamoyl phosphate 40V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Mitochondria
Endoplasmic reticulum

Biospecimen Locations

Saliva

Tissue Locations

Spleen

Pathways

Name	SMPDB/PathBank	KEGG
Glutamate Metabolism
Arginine and proline metabolism	Not Available
Urea Cycle
Nitrogen metabolism	Not Available
Pyrimidine metabolism	Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected and Quantified	12.4 +/- 14.8 uM	Adult (>18 years old)	Male	Normal	Sugimoto et al. (...	details
Saliva	Detected and Quantified	32.1 +/- 7.53 uM	Adult (>18 years old)	Not Specified	Normal	Sugimoto et al. (...	details
Saliva	Detected and Quantified	33.4 +/- 10.6 uM	Adult (>18 years old)	Female	Normal	Sugimoto et al. (...	details
Saliva	Detected and Quantified	38.4 +/- 8.24 uM	Adult (>18 years old)	Not Specified	Normal	Sugimoto et al. (...	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

17672

Food Biomarker Ontology

Not Available

VMH ID

CBP

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Sigoillot FD, Kotsis DH, Serre V, Sigoillot SM, Evans DR, Guy HI: Nuclear localization and mitogen-activated protein kinase phosphorylation of the multifunctional protein CAD. J Biol Chem. 2005 Jul 8;280(27):25611-20. Epub 2005 May 12. [PubMed:15890648 ]
Struck J, Uhlein M, Morgenthaler NG, Furst W, Hoflich C, Bahrami S, Bergmann A, Volk HD, Redl H: Release of the mitochondrial enzyme carbamoyl phosphate synthase under septic conditions. Shock. 2005 Jun;23(6):533-8. [PubMed:15897806 ]
Schnater JM, Bruder E, Bertschin S, Woodtli T, de Theije C, Pietsch T, Aronson DC, von Schweinitz D, Lamers WH, Kohler ES: Subcutaneous and intrahepatic growth of human hepatoblastoma in immunodeficient mice. J Hepatol. 2006 Sep;45(3):377-86. Epub 2006 May 3. [PubMed:16780998 ]
Chen KF, Lai YY, Sun HS, Tsai SJ: Transcriptional repression of human cad gene by hypoxia inducible factor-1alpha. Nucleic Acids Res. 2005 Sep 9;33(16):5190-8. Print 2005. [PubMed:16155188 ]

Enzymes

Enzyme Details

1. Carbamoyl-phosphate synthase [ammonia], mitochondrial

General function:: Involved in catalytic activity
Specific function:: Involved in the urea cycle of ureotelic animals where the enzyme plays an important role in removing excess ammonia from the cell.
Gene Name:: CPS1
Uniprot ID:: P31327
Molecular weight:: 165649.075

Reactions

Adenosine triphosphate + Ammonia + CO(2) + Water → ADP + Phosphate + Carbamoyl phosphate	details
Adenosine triphosphate + Ammonia + Carbon dioxide + Water → ADP + Phosphate + Carbamoyl phosphate	details

Enzyme Details

2. Ornithine carbamoyltransferase, mitochondrial

General function:: Involved in carboxyl- or carbamoyltransferase activity
Specific function:: Not Available
Gene Name:: OTC
Uniprot ID:: P00480
Molecular weight:: 39934.775

Reactions

Carbamoyl phosphate + Ornithine → Phosphate + Citrulline	details

Enzyme Details

3. CAD protein

General function:: Involved in hydrolase activity
Specific function:: This protein is a "fusion" protein encoding four enzymatic activities of the pyrimidine pathway (GATase, CPSase, ATCase and DHOase).
Gene Name:: CAD
Uniprot ID:: P27708
Molecular weight:: 242981.73

Reactions

Adenosine triphosphate + L-Glutamine + Hydrogen carbonate + Water → ADP + Phosphate + L-Glutamic acid + Carbamoyl phosphate	details
Carbamoyl phosphate + L-Aspartic acid → Phosphate + Ureidosuccinic acid	details

Showing metabocard for Carbamoyl phosphate (HMDB0001096)

MOL for HMDB0001096 (Carbamoyl phosphate)

3D MOL for HMDB0001096 (Carbamoyl phosphate)

3D SDF for HMDB0001096 (Carbamoyl phosphate)

3D-SDF for HMDB0001096 (Carbamoyl phosphate)

PDB for HMDB0001096 (Carbamoyl phosphate)

3D PDB for HMDB0001096 (Carbamoyl phosphate)

SMILES for HMDB0001096 (Carbamoyl phosphate)

INCHI for HMDB0001096 (Carbamoyl phosphate)

Structure for HMDB0001096 (Carbamoyl phosphate)

3D Structure for HMDB0001096 (Carbamoyl phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions