Showing metabocard for Cyanate (BMDB0002078)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:50:55 UTC
Update Date2020-04-22 15:09:40 UTC
BMDB IDBMDB0002078
Secondary Accession Numbers
  • BMDB02078
Metabolite Identification
Common NameCyanate
DescriptionCyanate, also known as cyanic acid or [C(N)OH], belongs to the class of organic compounds known as cyanates. These are organic compounds containing the cyanate functional group with the formula [OCN]-. Cyanate exists in all living organisms, ranging from bacteria to humans. Based on a literature review very few articles have been published on Cyanate.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[C(N)OH]ChEBI
CyansaeureChEBI
HOCNChEBI
ZyansaeureChEBI
Cyanic acidKegg
Chemical FormulaCHNO
Average Molecular Weight43.0247
Monoisotopic Molecular Weight43.005813659
IUPAC Namecyanic acid
Traditional Namecyanic acid
CAS Registry NumberNot Available
SMILES
OC#N
InChI Identifier
InChI=1S/CHNO/c2-1-3/h3H
InChI KeyXLJMAIOERFSOGZ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cyanates. These are organic compounds containing the cyanate functional group with the formula [OCN]-.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxoanionic compounds
Sub ClassCyanates
Direct ParentCyanates
Alternative Parents
Substituents
  • Organic cyanate
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.1ALOGPS
logP-0.54ChemAxon
logS-0.44ALOGPS
pKa (Strongest Acidic)-1.3ChemAxon
pKa (Strongest Basic)-9.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area44.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity9.22 m³·mol⁻¹ChemAxon
Polarizability3.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0006-9000000000-5051e8304fc346b1051cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0006-9000000000-af39beb571105afa6347View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0006-9000000000-866a3d8943d2093ad754View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-5f0d8b45c37b6532d33cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-5f0d8b45c37b6532d33cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-5f0d8b45c37b6532d33cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-005e171faa9586cdda44View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-005e171faa9586cdda44View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-005e171faa9586cdda44View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-fd9f25340762315b4515View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-fd9f25340762315b4515View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-fd9f25340762315b4515View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-90726b17dc36e29c5299View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-90726b17dc36e29c5299View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-90726b17dc36e29c5299View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0002078
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022835
KNApSAcK IDC00000137
Chemspider ID525
KEGG Compound IDC01417
BioCyc IDCPD-69
BiGG IDNot Available
Wikipedia LinkCyanate
METLIN IDNot Available
PubChem Compound540
PDB IDNot Available
ChEBI ID28024
References
Synthesis ReferenceHseu, Tzong Hsiung; Lan, Shih Li; Yang, Min Der. Cyanate from alkaline hydrolysis of cyanogen bromide-activated polysaccharides. Analytical Biochemistry (1981), 116(1), 181-4.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available