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Showing metabocard for Cyanoformaldehyde (HMDB0250609)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:42:06 UTC
Update Date2021-09-26 23:02:10 UTC
HMDB IDHMDB0250609
Secondary Accession NumbersNone
Metabolite Identification
Common NameCyanoformaldehyde
Descriptionformyl cyanide belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. Based on a literature review very few articles have been published on formyl cyanide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyanoformaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyanoformaldehyde 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250609 (Cyanoformaldehyde)


  Mrv1572004251602112D          

  4  3  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  3  0  0  0  0
  4  2  2  0  0  0  0
M  END
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3D MOL for HMDB0250609 (Cyanoformaldehyde)

HMDB0250609
     RDKit          3D
Cyanoformaldehyde
  5  4  0  0  0  0  0  0  0  0999 V2000
    1.9973   -0.0593   -0.2468 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514   -0.0019   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    0.0573    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -1.0001    0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539    1.0040    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
M  END
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3D SDF for HMDB0250609 (Cyanoformaldehyde)


  Mrv1572004251602112D          

  4  3  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  3  0  0  0  0
  4  2  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250609

> <DATABASE_NAME>
hmdb

> <SMILES>
O=CC#N

> <INCHI_IDENTIFIER>
InChI=1S/C2HNO/c3-1-2-4/h2H

> <INCHI_KEY>
TUHMQDODLHWPCC-UHFFFAOYSA-N

> <FORMULA>
C2HNO

> <MOLECULAR_WEIGHT>
55.036

> <EXACT_MASS>
55.005813656

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
4.263867484219393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
formyl cyanide

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
0.09094049500000001

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.641510398897976

> <JCHEM_PKA_STRONGEST_BASIC>
-8.561082694343117

> <JCHEM_POLAR_SURFACE_AREA>
40.86

> <JCHEM_REFRACTIVITY>
12.4793

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanoketone

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0250609 (Cyanoformaldehyde)

HMDB0250609
     RDKit          3D
Cyanoformaldehyde
  5  4  0  0  0  0  0  0  0  0999 V2000
    1.9973   -0.0593   -0.2468 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514   -0.0019   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    0.0573    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -1.0001    0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539    1.0040    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
M  END
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PDB for HMDB0250609 (Cyanoformaldehyde)

HEADER    PROTEIN                                 25-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-16         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       3.080  -2.667   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0250609 (Cyanoformaldehyde)

COMPND    HMDB0250609
HETATM    1  N1  UNL     1       1.997  -0.059  -0.247  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.851  -0.002  -0.095  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.570   0.057   0.074  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.225  -1.000   0.043  1.00  0.00           O  
HETATM    5  H1  UNL     1      -1.054   1.004   0.225  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4    5
END
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SMILES for HMDB0250609 (Cyanoformaldehyde)

O=CC#N
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INCHI for HMDB0250609 (Cyanoformaldehyde)

InChI=1S/C2HNO/c3-1-2-4/h2H
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC2HNO
Average Molecular Weight55.036
Monoisotopic Molecular Weight55.005813656
IUPAC Nameformyl cyanide
Traditional Namecyanoketone
CAS Registry NumberNot Available
SMILES
O=CC#N
InChI Identifier
InChI=1S/C2HNO/c3-1-2-4/h2H
InChI KeyTUHMQDODLHWPCC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOrganic cyanides
Direct ParentNitriles
Alternative Parents
Substituents
  • Nitrile
  • Carbonitrile
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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-0.28ALOGPS
logP0.091ChemAxon
logS-0.49ALOGPS
pKa (Strongest Acidic)9.64ChemAxon
pKa (Strongest Basic)-8.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.86 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity12.48 m³·mol⁻¹ChemAxon
Polarizability4.26 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]+116.75230932474
DeepCCS[M-H]-114.85630932474
DeepCCS[M-2H]-150.13230932474
DeepCCS[M+Na]+124.43130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CyanoformaldehydeO=CC#N1032.4Standard polar33892256
CyanoformaldehydeO=CC#N424.2Standard non polar33892256
CyanoformaldehydeO=CC#N517.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cyanoformaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-1b624128eb65366676f72021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyanoformaldehyde 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 - Cyanoformaldehyde 10V, Positive-QTOFsplash10-0a4i-9000000000-190b6363f1617709e38e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanoformaldehyde 20V, Positive-QTOFsplash10-0a4i-9000000000-190b6363f1617709e38e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanoformaldehyde 40V, Positive-QTOFsplash10-0a4i-9000000000-190b6363f1617709e38e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanoformaldehyde 10V, Negative-QTOFsplash10-0udi-9000000000-956de5b17034ef268b4c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanoformaldehyde 20V, Negative-QTOFsplash10-0udi-9000000000-956de5b17034ef268b4c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanoformaldehyde 40V, Negative-QTOFsplash10-0udi-9000000000-956de5b17034ef268b4c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanoformaldehyde 10V, Positive-QTOFsplash10-0a4i-9000000000-7bb6b5ea9b87e6e12e112021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanoformaldehyde 20V, Positive-QTOFsplash10-0a4i-9000000000-7bb6b5ea9b87e6e12e112021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanoformaldehyde 40V, Positive-QTOFsplash10-0zi0-9000000000-6ff5055c2530e922aa9c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanoformaldehyde 10V, Negative-QTOFsplash10-0udi-9000000000-1b4d621d67137207d66a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanoformaldehyde 20V, Negative-QTOFsplash10-0udi-9000000000-1b4d621d67137207d66a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyanoformaldehyde 40V, Negative-QTOFsplash10-0udi-9000000000-1b4d621d67137207d66a2021-10-12Wishart 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 IDNot Available
Chemspider ID3068544
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3843063
PDB IDNot Available
ChEBI IDNot Available
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 ]