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Showing metabocard for Cyanate (HMDB0002078)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 14:17:35 UTC
Update Date2023-02-21 17:16:08 UTC
HMDB IDHMDB0002078
Secondary Accession Numbers
  • HMDB02078
Metabolite Identification
Common NameCyanate
DescriptionThe cyanate ion is an anion consisting of one oxygen atom, one carbon atom, and one nitrogen atom, [OCN], in that order. The cyanate ion possesses 1 unit of negative charge, borne mainly by the nitrogen atom. In organic compounds the cyanate group is a functional group. The cyanate ion is an ambident nucleophile in nucleophilic substitution because it can react to form an alkyl cyanate R-OCN (exception) or an alkyl isocyanate R-NCO (rule). Aryl cyanates (C6H5OCN) can be formed by a reaction of phenol with cyanogen chloride (ClCN) in the presence of a base. The cyanate ion is relatively non-toxic in comparison with cyanides. Use of this fact is made in cyanide decontamination processes where a permanganate oxidation converts toxic cyanide to safer cyanate. Cyanate can be decomposed by the enzyme cyanate lyase (or cyanase), which is found in bacteria and plants. In particular cyanate can be decomposed to carbamate (ammonia) and carbon dioxide. Alternately the same enzyme can be used to synthesize cyanate using carbamate and carbon dioxide.
Structure
Data?1676999768
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002078 (Cyanate)


  Mrv1652305171818542D          

  3  2  0  0  0  0            999 V2000
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  3  1  1  0  0  0  0
M  END
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3D MOL for HMDB0002078 (Cyanate)

HMDB0002078
     RDKit          3D
Cyanate
  4  3  0  0  0  0  0  0  0  0999 V2000
    1.6856   -0.1513    0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    0.1027   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792    0.3928    0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4553   -0.3441   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
M  END
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3D SDF for HMDB0002078 (Cyanate)


  Mrv1652305171818542D          

  3  2  0  0  0  0            999 V2000
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  3  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002078

> <DATABASE_NAME>
hmdb

> <SMILES>
OC#N

> <INCHI_IDENTIFIER>
InChI=1S/CHNO/c2-1-3/h3H

> <INCHI_KEY>
XLJMAIOERFSOGZ-UHFFFAOYSA-N

> <FORMULA>
CHNO

> <MOLECULAR_WEIGHT>
43.0247

> <EXACT_MASS>
43.005813659

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
3.1644120706131806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyanic acid

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-0.5380605726666667

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2948031620210703

> <JCHEM_PKA_STRONGEST_BASIC>
-9.926146903068016

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
9.2202

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0002078 (Cyanate)

HMDB0002078
     RDKit          3D
Cyanate
  4  3  0  0  0  0  0  0  0  0999 V2000
    1.6856   -0.1513    0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    0.1027   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792    0.3928    0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4553   -0.3441   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
M  END
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PDB for HMDB0002078 (Cyanate)

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0       4.620  -0.000   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.080  -0.000   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0       6.160   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for HMDB0002078 (Cyanate)

COMPND    HMDB0002078
HETATM    1  N1  UNL     1       1.686  -0.151   0.003  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.549   0.103  -0.006  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.779   0.393   0.005  1.00  0.00           O  
HETATM    4  H1  UNL     1      -1.455  -0.344  -0.003  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4
END
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SMILES for HMDB0002078 (Cyanate)

OC#N
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INCHI for HMDB0002078 (Cyanate)

InChI=1S/CHNO/c2-1-3/h3H
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View in JSmolView Stereo Labels
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 Number71000-82-3
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
Not AvailableNot Available
Physical Properties
StateSolid
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
Water Solubility38.8 g/LALOGPS
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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+112.86530932474
DeepCCS[M-H]-111.07430932474
DeepCCS[M-2H]-146.33230932474
DeepCCS[M+Na]+119.93630932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.5542 minutes33406817
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid253.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid841.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid390.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid153.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid312.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid152.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid291.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid382.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)558.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid611.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid117.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid765.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid246.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid364.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate682.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA318.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water303.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CyanateOC#N1381.1Standard polar33892256
CyanateOC#N490.8Standard non polar33892256
CyanateOC#N736.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cyanate,1TMS,isomer #1C[Si](C)(C)OC#N767.5Semi standard non polar33892256
Cyanate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC#N1009.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cyanate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Cyanate Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-0006-9000000000-5051e8304fc346b1051c2018-05-17HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cyanate Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0006-9000000000-af39beb571105afa63472018-05-17HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cyanate Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-0006-9000000000-866a3d8943d2093ad7542018-05-17HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanate 10V, Positive-QTOFsplash10-0006-9000000000-5f0d8b45c37b6532d33c2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanate 20V, Positive-QTOFsplash10-0006-9000000000-5f0d8b45c37b6532d33c2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanate 40V, Positive-QTOFsplash10-0006-9000000000-5f0d8b45c37b6532d33c2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanate 10V, Negative-QTOFsplash10-0006-9000000000-005e171faa9586cdda442015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanate 20V, Negative-QTOFsplash10-0006-9000000000-005e171faa9586cdda442015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanate 40V, Negative-QTOFsplash10-0006-9000000000-005e171faa9586cdda442015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanate 10V, Positive-QTOFsplash10-0006-9000000000-fd9f25340762315b45152021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanate 20V, Positive-QTOFsplash10-0006-9000000000-fd9f25340762315b45152021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanate 40V, Positive-QTOFsplash10-0006-9000000000-fd9f25340762315b45152021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanate 10V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanate 20V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanate 40V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.045 +/- 0.021 uMAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
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
Food Biomarker OntologyNot Available
VMH IDCYNT
MarkerDB IDNot Available
Good Scents IDNot Available
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)Download (PDF)
General ReferencesNot Available