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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (152) Show 152 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:35:48 UTC

Update Date

2021-10-01 19:31:03 UTC

HMDB ID

HMDB0248323

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carbamoyl

Description

Carbamoyl, also known as HNCOH(.), belongs to the class of organic compounds known as organooxygen compounds. These are organic compounds containing a bond between a carbon atom and an oxygen atom. In humans, carbamoyl is involved in the metabolic disorder called ump synthase deficiency (orotic aciduria). Carbamoyl is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Carbamoyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carbamoyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carbamoyl is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
HNCOH(.)	ChEBI

Chemical Formula

CH₂NO

Average Molecular Weight

44.033

Monoisotopic Molecular Weight

44.013638688

IUPAC Name

carbamoyl

Traditional Name

carbamoyl

CAS Registry Number

Not Available

SMILES

N[C]=O

InChI Identifier

InChI=1S/CH2NO/c2-1-3/h(H2,2,3)

InChI Key

KKFDJZZADQONDE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organooxygen compounds. These are organic compounds containing a bond between a carbon atom and an oxygen atom.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Not Available

Direct Parent

Organooxygen compounds

Alternative Parents

Substituents

Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic radical (CHEBI:33099 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	-1.5	ALOGPS
logP	-0.94	ChemAxon
logS	1.05	ALOGPS
pKa (Strongest Acidic)	12.71	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.09 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	9.04 m³·mol⁻¹	ChemAxon
Polarizability	3.52 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
DeepCCS	[M+H]+	113.789	30932474
DeepCCS	[M-H]-	111.956	30932474
DeepCCS	[M-2H]-	147.185	30932474
DeepCCS	[M+Na]+	120.933	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carbamoyl	N[C]=O	1551.0	Standard polar	33892256
Carbamoyl	N[C]=O	531.0	Standard non polar	33892256
Carbamoyl	N[C]=O	685.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carbamoyl,1TMS,isomer #1	C[Si](C)(C)N[C]=O	826.4	Semi standard non polar	33892256
Carbamoyl,1TMS,isomer #1	C[Si](C)(C)N[C]=O	801.5	Standard non polar	33892256
Carbamoyl,1TMS,isomer #1	C[Si](C)(C)N[C]=O	1115.5	Standard polar	33892256
Carbamoyl,2TMS,isomer #1	C[Si](C)(C)N([C]=O)[Si](C)(C)C	975.4	Semi standard non polar	33892256
Carbamoyl,2TMS,isomer #1	C[Si](C)(C)N([C]=O)[Si](C)(C)C	970.1	Standard non polar	33892256
Carbamoyl,2TMS,isomer #1	C[Si](C)(C)N([C]=O)[Si](C)(C)C	1017.6	Standard polar	33892256
Carbamoyl,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C]=O	1051.9	Semi standard non polar	33892256
Carbamoyl,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C]=O	994.2	Standard non polar	33892256
Carbamoyl,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C]=O	1236.4	Standard polar	33892256
Carbamoyl,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([C]=O)[Si](C)(C)C(C)(C)C	1362.3	Semi standard non polar	33892256
Carbamoyl,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([C]=O)[Si](C)(C)C(C)(C)C	1345.0	Standard non polar	33892256
Carbamoyl,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([C]=O)[Si](C)(C)C(C)(C)C	1265.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carbamoyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-b6462988d5ad74704a7d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbamoyl 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 10V, Positive-QTOF	splash10-0007-9000000000-a18ec334d84d5b57b8f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbamoyl 20V, Positive-QTOF	splash10-0006-9000000000-fd9f25340762315b4515	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbamoyl 40V, Positive-QTOF	splash10-0006-9000000000-fd9f25340762315b4515	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbamoyl 10V, Negative-QTOF	splash10-0006-9000000000-90726b17dc36e29c5299	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbamoyl 20V, Negative-QTOF	splash10-0006-9000000000-90726b17dc36e29c5299	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbamoyl 40V, Negative-QTOF	splash10-0006-9000000000-90726b17dc36e29c5299	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

Not Available

KNApSAcK ID

C00001404

Chemspider ID

4574192

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Carbamic acid

METLIN ID

Not Available

PubChem Compound

5460723

PDB ID

Not Available

ChEBI ID

33099

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Only showing the first 10 proteins. There are 152 proteins in total.

Show all enzymes and transporters

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

Enzyme Details

2. Argininosuccinate synthase

General function:: Involved in argininosuccinate synthase activity
Specific function:: Not Available
Gene Name:: ASS1
Uniprot ID:: P00966
Molecular weight:: 46530.055

Enzyme Details

3. Argininosuccinate lyase

General function:: Involved in argininosuccinate lyase activity
Specific function:: Not Available
Gene Name:: ASL
Uniprot ID:: P04424
Molecular weight:: 51657.505

Enzyme Details

4. 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

Enzyme Details

5. 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

Enzyme Details

6. Aspartate carbamoyltransferase