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Showing metabocard for Mesoxalonitrile (HMDB0254482)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:48:59 UTC
Update Date2021-09-26 23:08:30 UTC
HMDB IDHMDB0254482
Secondary Accession NumbersNone
Metabolite Identification
Common NameMesoxalonitrile
DescriptionMesoxalonitrile, also known as NC-CO-CN or carbonyl cyanide, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Based on a literature review a small amount of articles have been published on Mesoxalonitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mesoxalonitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mesoxalonitrile 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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254482 (Mesoxalonitrile)

  Mrv1652309112115492D          

  6  5  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  3  0  0  0  0
M  END
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3D MOL for HMDB0254482 (Mesoxalonitrile)

HMDB0254482
     RDKit          3D
Mesoxalonitrile
  6  5  0  0  0  0  0  0  0  0999 V2000
   -2.2830   -0.7887    0.2301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612   -0.2425    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    0.4178    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812    1.6484    0.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346   -0.2485   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179   -0.7866   -0.5375 N   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
  5  6  3  0
M  END
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3D SDF for HMDB0254482 (Mesoxalonitrile)

  Mrv1652309112115492D          

  6  5  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254482

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(C#N)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C3N2O/c4-1-3(6)2-5

> <INCHI_KEY>
JSGHQDAEHDRLOI-UHFFFAOYSA-N

> <FORMULA>
C3N2O

> <MOLECULAR_WEIGHT>
80.046

> <EXACT_MASS>
80.001062628

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
6.038368996483212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbonyl dicyanide

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
0.47469916500000003

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
64.65

> <JCHEM_REFRACTIVITY>
17.7432

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mesoxalonitrile

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0254482 (Mesoxalonitrile)

HMDB0254482
     RDKit          3D
Mesoxalonitrile
  6  5  0  0  0  0  0  0  0  0999 V2000
   -2.2830   -0.7887    0.2301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612   -0.2425    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    0.4178    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812    1.6484    0.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346   -0.2485   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179   -0.7866   -0.5375 N   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
  5  6  3  0
M  END
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PDB for HMDB0254482 (Mesoxalonitrile)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.620  -2.667   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0254482 (Mesoxalonitrile)

COMPND    HMDB0254482
HETATM    1  N1  UNL     1      -2.283  -0.789   0.230  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.261  -0.242   0.185  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.010   0.418   0.112  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.081   1.648   0.362  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.235  -0.248  -0.237  1.00  0.00           C  
HETATM    6  N2  UNL     1       2.218  -0.787  -0.537  1.00  0.00           N  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6    6
END
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SMILES for HMDB0254482 (Mesoxalonitrile)

O=C(C#N)C#N
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INCHI for HMDB0254482 (Mesoxalonitrile)

InChI=1S/C3N2O/c4-1-3(6)2-5
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View in JSmolView Stereo Labels
Synonyms
ValueSource
NC-CO-CNChEBI
OxopropanedinitrileChEBI
Carbonyl cyanideHMDB
MesoxalonitrileChEBI
Chemical FormulaC3N2O
Average Molecular Weight80.046
Monoisotopic Molecular Weight80.001062628
IUPAC Namecarbonyl dicyanide
Traditional Namemesoxalonitrile
CAS Registry NumberNot Available
SMILES
O=C(C#N)C#N
InChI Identifier
InChI=1S/C3N2O/c4-1-3(6)2-5
InChI KeyJSGHQDAEHDRLOI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Nitrile
  • Carbonitrile
  • Acyl cyanide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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-0.04ALOGPS
logP0.47ChemAxon
logS-1.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area64.65 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity17.74 m³·mol⁻¹ChemAxon
Polarizability6.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
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 ID451908
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound517957
PDB IDNot Available
ChEBI ID33187
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 ]