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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:35:48 UTC
Update Date2021-10-01 19:31:03 UTC
HMDB IDHMDB0248323
Secondary Accession NumbersNone
Metabolite Identification
Common NameCarbamoyl
DescriptionCarbamoyl, 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
Thumb
Synonyms
ValueSource
HNCOH(.)ChEBI
Chemical FormulaCH2NO
Average Molecular Weight44.033
Monoisotopic Molecular Weight44.013638688
IUPAC Namecarbamoyl
Traditional Namecarbamoyl
CAS Registry NumberNot Available
SMILES
N[C]=O
InChI Identifier
InChI=1S/CH2NO/c2-1-3/h(H2,2,3)
InChI KeyKKFDJZZADQONDE-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassNot Available
Direct ParentOrganooxygen compounds
Alternative Parents
Substituents
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • 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
logP-1.5ALOGPS
logP-0.94ChemAxon
logS1.05ALOGPS
pKa (Strongest Acidic)12.71ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity9.04 m³·mol⁻¹ChemAxon
Polarizability3.52 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]+113.78930932474
DeepCCS[M-H]-111.95630932474
DeepCCS[M-2H]-147.18530932474
DeepCCS[M+Na]+120.93330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CarbamoylN[C]=O1551.0Standard polar33892256
CarbamoylN[C]=O531.0Standard non polar33892256
CarbamoylN[C]=O685.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Carbamoyl,1TMS,isomer #1C[Si](C)(C)N[C]=O826.4Semi standard non polar33892256
Carbamoyl,1TMS,isomer #1C[Si](C)(C)N[C]=O801.5Standard non polar33892256
Carbamoyl,1TMS,isomer #1C[Si](C)(C)N[C]=O1115.5Standard polar33892256
Carbamoyl,2TMS,isomer #1C[Si](C)(C)N([C]=O)[Si](C)(C)C975.4Semi standard non polar33892256
Carbamoyl,2TMS,isomer #1C[Si](C)(C)N([C]=O)[Si](C)(C)C970.1Standard non polar33892256
Carbamoyl,2TMS,isomer #1C[Si](C)(C)N([C]=O)[Si](C)(C)C1017.6Standard polar33892256
Carbamoyl,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C]=O1051.9Semi standard non polar33892256
Carbamoyl,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C]=O994.2Standard non polar33892256
Carbamoyl,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C]=O1236.4Standard polar33892256
Carbamoyl,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N([C]=O)[Si](C)(C)C(C)(C)C1362.3Semi standard non polar33892256
Carbamoyl,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N([C]=O)[Si](C)(C)C(C)(C)C1345.0Standard non polar33892256
Carbamoyl,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N([C]=O)[Si](C)(C)C(C)(C)C1265.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Carbamoyl GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-b6462988d5ad74704a7d2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carbamoyl 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 - Carbamoyl 10V, Positive-QTOFsplash10-0007-9000000000-a18ec334d84d5b57b8f02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbamoyl 20V, Positive-QTOFsplash10-0006-9000000000-fd9f25340762315b45152021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbamoyl 40V, Positive-QTOFsplash10-0006-9000000000-fd9f25340762315b45152021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbamoyl 10V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbamoyl 20V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbamoyl 40V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal 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 IDC00001404
Chemspider ID4574192
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCarbamic acid
METLIN IDNot Available
PubChem Compound5460723
PDB IDNot Available
ChEBI ID33099
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. 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.

Enzymes

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
General function:
Involved in argininosuccinate synthase activity
Specific function:
Not Available
Gene Name:
ASS1
Uniprot ID:
P00966
Molecular weight:
46530.055
General function:
Involved in argininosuccinate lyase activity
Specific function:
Not Available
Gene Name:
ASL
Uniprot ID:
P04424
Molecular weight:
51657.505
General function:
Involved in carboxyl- or carbamoyltransferase activity
Specific function:
Not Available
Gene Name:
OTC
Uniprot ID:
P00480
Molecular weight:
39934.775
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
General function:
Not Available
Specific function:
Not Available
Gene Name:
PYRB
Uniprot ID:
Q0BTZ5
Molecular weight:
34647.595
General function:
Not Available
Specific function:
Not Available
Gene Name:
PYRB
Uniprot ID:
Q8G655
Molecular weight:
35263.955
General function:
Not Available
Specific function:
Not Available
Gene Name:
PYRB
Uniprot ID:
A7I1Y4
Molecular weight:
34206.125
General function:
Not Available
Specific function:
Not Available
Gene Name:
PYRB
Uniprot ID:
A1AJF0
Molecular weight:
34427.02
General function:
Not Available
Specific function:
Not Available
Gene Name:
PYRB
Uniprot ID:
Q2GKK3
Molecular weight:
32820.385

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