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Showing metabocard for Butyronitrile (HMDB0249482)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:59:40 UTC
Update Date2021-09-26 23:00:24 UTC
HMDB IDHMDB0249482
Secondary Accession NumbersNone
Metabolite Identification
Common NameButyronitrile
DescriptionButyronitrile, also known as N-propyl cyanide or 1-cyanopropane, 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 small amount of articles have been published on Butyronitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). Butyronitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Butyronitrile 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 HMDB0249482 (Butyronitrile)

  Mrv0541 02241205232D          

  5  4  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 C   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  1  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
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3D MOL for HMDB0249482 (Butyronitrile)

HMDB0249482
     RDKit          3D
Butyronitrile
 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.5760   -0.1385    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -0.4206    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447    0.4966   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609    0.1994   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907   -0.0451   -0.0892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903    0.3326   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134    0.5098    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313   -1.0998    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -0.3442    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231   -1.4564    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738    0.4140   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373    1.5521   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  3  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
M  END
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3D SDF for HMDB0249482 (Butyronitrile)

  Mrv0541 02241205232D          

  5  4  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 C   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  1  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>
HMDB0249482

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3

> <INCHI_KEY>
KVNRLNFWIYMESJ-UHFFFAOYSA-N

> <FORMULA>
C4H7N

> <MOLECULAR_WEIGHT>
69.1051

> <EXACT_MASS>
69.057849229

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.1357167572471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butanenitrile

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.9797076643333333

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
20.8509

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyronitrile

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0249482 (Butyronitrile)

HMDB0249482
     RDKit          3D
Butyronitrile
 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.5760   -0.1385    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -0.4206    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447    0.4966   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609    0.1994   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907   -0.0451   -0.0892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903    0.3326   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134    0.5098    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313   -1.0998    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -0.3442    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231   -1.4564    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738    0.4140   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373    1.5521   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  3  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
M  END
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PDB for HMDB0249482 (Butyronitrile)

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  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+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
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3D PDB for HMDB0249482 (Butyronitrile)

COMPND    HMDB0249482
HETATM    1  C1  UNL     1      -1.576  -0.139   0.193  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.124  -0.421   0.391  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.745   0.497  -0.467  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.161   0.199  -0.253  1.00  0.00           C  
HETATM    5  N1  UNL     1       3.291  -0.045  -0.089  1.00  0.00           N  
HETATM    6  H1  UNL     1      -1.690   0.333  -0.814  1.00  0.00           H  
HETATM    7  H2  UNL     1      -2.013   0.510   0.992  1.00  0.00           H  
HETATM    8  H3  UNL     1      -2.131  -1.100   0.239  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.205  -0.344   1.435  1.00  0.00           H  
HETATM   10  H5  UNL     1       0.123  -1.456   0.055  1.00  0.00           H  
HETATM   11  H6  UNL     1       0.474   0.414  -1.536  1.00  0.00           H  
HETATM   12  H7  UNL     1       0.537   1.552  -0.146  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4   11   12
CONECT    4    5    5    5
END
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SMILES for HMDB0249482 (Butyronitrile)

CCCC#N
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INCHI for HMDB0249482 (Butyronitrile)

InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-CyanopropaneChEBI
Butyric acid nitrileChEBI
N-ButanitrileChEBI
N-ButyronitrileChEBI
N-Propyl cyanideChEBI
Propyl cyanideChEBI
Butyrate nitrileGenerator
Chemical FormulaC4H7N
Average Molecular Weight69.1051
Monoisotopic Molecular Weight69.057849229
IUPAC Namebutanenitrile
Traditional Namebutyronitrile
CAS Registry NumberNot Available
SMILES
CCCC#N
InChI Identifier
InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3
InChI KeyKVNRLNFWIYMESJ-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
PropertyValueSource
logP0.59ALOGPS
logP0.98ChemAxon
logS-0.38ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.85 m³·mol⁻¹ChemAxon
Polarizability8.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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 ID7717
KEGG Compound IDNot Available
BioCyc IDCPD-12327
BiGG IDNot Available
Wikipedia LinkButyronitrile
METLIN IDNot Available
PubChem Compound8008
PDB IDNot Available
ChEBI ID51937
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 ]