Hmdb loader

Showing metabocard for Malononitrile (HMDB0254315)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:32:53 UTC
Update Date2022-11-23 22:29:16 UTC
HMDB IDHMDB0254315
Secondary Accession NumbersNone
Metabolite Identification
Common NameMalononitrile
DescriptionMalononitrile, also known as dicyanmethane or propanedinitrile, 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 a significant number of articles have been published on Malononitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). Malononitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Malononitrile 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 HMDB0254315 (Malononitrile)

  Mrv0541 02241205242D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   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
    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
M  END
Download

3D MOL for HMDB0254315 (Malononitrile)

HMDB0254315
     RDKit          3D
MALONONITRILE
  7  6  0  0  0  0  0  0  0  0999 V2000
    2.2010    0.9476   -0.0488 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.3093   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204   -0.4627   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    0.4042    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377    1.0831    0.0441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -1.1096    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -1.1719   -0.8637 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
  4  5  3  0
  3  6  1  0
  3  7  1  0
M  END
Download

3D SDF for HMDB0254315 (Malononitrile)

  Mrv0541 02241205242D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   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
    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254315

> <DATABASE_NAME>
hmdb

> <SMILES>
N#CCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C3H2N2/c4-2-1-3-5/h1H2

> <INCHI_KEY>
CUONGYYJJVDODC-UHFFFAOYSA-N

> <FORMULA>
C3H2N2

> <MOLECULAR_WEIGHT>
66.0614

> <EXACT_MASS>
66.021798074

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.020300274645554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propanedinitrile

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-0.215219535

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.516603789645988

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
16.9464

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
malononitrile

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0254315 (Malononitrile)

HMDB0254315
     RDKit          3D
MALONONITRILE
  7  6  0  0  0  0  0  0  0  0999 V2000
    2.2010    0.9476   -0.0488 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.3093   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204   -0.4627   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    0.4042    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377    1.0831    0.0441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -1.1096    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -1.1719   -0.8637 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
  4  5  3  0
  3  6  1  0
  3  7  1  0
M  END
Download

PDB for HMDB0254315 (Malononitrile)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0       4.620  -2.667   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
Download

3D PDB for HMDB0254315 (Malononitrile)

COMPND    HMDB0254315
HETATM    1  N1  UNL     1       2.201   0.948  -0.049  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.217   0.309  -0.033  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.020  -0.463  -0.013  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.210   0.404   0.009  1.00  0.00           C  
HETATM    5  N2  UNL     1      -2.138   1.083   0.044  1.00  0.00           N  
HETATM    6  H1  UNL     1      -0.013  -1.110   0.906  1.00  0.00           H  
HETATM    7  H2  UNL     1      -0.036  -1.172  -0.864  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    6    7
CONECT    4    5    5    5
END
Download

SMILES for HMDB0254315 (Malononitrile)

N#CCC#N
Download

INCHI for HMDB0254315 (Malononitrile)

InChI=1S/C3H2N2/c4-2-1-3-5/h1H2
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
DicyanmethaneChEBI
DicyanomethaneChEBI
MalonsaeuredinitrilChEBI
PropanedinitrileChEBI
MalonodinitrileMeSH
MalonitrileMeSH
Chemical FormulaC3H2N2
Average Molecular Weight66.0614
Monoisotopic Molecular Weight66.021798074
IUPAC Namepropanedinitrile
Traditional Namemalononitrile
CAS Registry NumberNot Available
SMILES
N#CCC#N
InChI Identifier
InChI=1S/C3H2N2/c4-2-1-3-5/h1H2
InChI KeyCUONGYYJJVDODC-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
  • Organopnictogen compound
  • Hydrocarbon derivative
  • 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
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 ID13884495
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMalononitrile
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID33186
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1256351
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 ]