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Showing metabocard for Propionitrile (HMDB0256827)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:24:50 UTC
Update Date2021-09-26 23:12:47 UTC
HMDB IDHMDB0256827
Secondary Accession NumbersNone
Metabolite Identification
Common NamePropionitrile
DescriptionPropionitrile, also known as N-propanenitrile or CH3CH2CN, 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 Propionitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). Propionitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Propionitrile 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 HMDB0256827 (Propionitrile)


  Mrv0541 02241205242D          

  4  3  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
    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  3  0  0  0  0
M  END
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3D MOL for HMDB0256827 (Propionitrile)

HMDB0256827
     RDKit          3D
Propionitrile
  9  8  0  0  0  0  0  0  0  0999 V2000
   -0.9175   -0.4334    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    0.6324   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710   -0.0305   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.5682   -0.1741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9217   -0.0266   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -0.9184    1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441   -1.2060   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    1.2228   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    1.3279    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  3  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
M  END
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3D SDF for HMDB0256827 (Propionitrile)


  Mrv0541 02241205242D          

  4  3  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
    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  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256827

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3

> <INCHI_KEY>
FVSKHRXBFJPNKK-UHFFFAOYSA-N

> <FORMULA>
C3H5N

> <MOLECULAR_WEIGHT>
55.0785

> <EXACT_MASS>
55.042199165

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
6.170397844062397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propanenitrile

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
0.5351389993333331

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
16.2499

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propionitrile

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0256827 (Propionitrile)

HMDB0256827
     RDKit          3D
Propionitrile
  9  8  0  0  0  0  0  0  0  0999 V2000
   -0.9175   -0.4334    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    0.6324   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710   -0.0305   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.5682   -0.1741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9217   -0.0266   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -0.9184    1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441   -1.2060   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    1.2228   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    1.3279    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  3  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
M  END
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PDB for HMDB0256827 (Propionitrile)

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       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  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                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0256827 (Propionitrile)

COMPND    HMDB0256827
HETATM    1  C1  UNL     1      -0.917  -0.433   0.077  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.158   0.632  -0.004  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.471  -0.031  -0.096  1.00  0.00           C  
HETATM    4  N1  UNL     1       2.500  -0.568  -0.174  1.00  0.00           N  
HETATM    5  H1  UNL     1      -1.922  -0.027  -0.101  1.00  0.00           H  
HETATM    6  H2  UNL     1      -0.802  -0.918   1.066  1.00  0.00           H  
HETATM    7  H3  UNL     1      -0.644  -1.206  -0.675  1.00  0.00           H  
HETATM    8  H4  UNL     1       0.051   1.223  -0.939  1.00  0.00           H  
HETATM    9  H5  UNL     1       0.105   1.328   0.848  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    8    9
CONECT    3    4    4    4
END
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SMILES for HMDB0256827 (Propionitrile)

CCC#N
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INCHI for HMDB0256827 (Propionitrile)

InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
CH3CH2CNChEBI
CyanoethaneChEBI
EtCNChEBI
Ethyl cyanideChEBI
N-PropanenitrileChEBI
PropanenitrileChEBI
Propionic nitrileChEBI
PropiononitrileChEBI
N-Propyl cyanideMeSH
Chemical FormulaC3H5N
Average Molecular Weight55.0785
Monoisotopic Molecular Weight55.042199165
IUPAC Namepropanenitrile
Traditional Namepropionitrile
CAS Registry NumberNot Available
SMILES
CCC#N
InChI Identifier
InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3
InChI KeyFVSKHRXBFJPNKK-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 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-0.01ALOGPS
logP0.54ChemAxon
logS-0.17ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity16.25 m³·mol⁻¹ChemAxon
Polarizability6.17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+117.02930932474
DeepCCS[M-H]-115.25130932474
DeepCCS[M-2H]-150.50130932474
DeepCCS[M+Na]+124.00430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PropionitrileCCC#N1002.4Standard polar33892256
PropionitrileCCC#N511.5Standard non polar33892256
PropionitrileCCC#N516.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Propionitrile GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-83449f7d6ea4421900712021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propionitrile GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0fb9-9000000000-1105cd8d2fe3f25b868c2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propionitrile 10V, Positive-QTOFsplash10-0a4i-9000000000-8889a83b4f4ecf47787a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propionitrile 20V, Positive-QTOFsplash10-0a4i-9000000000-96c3c976a92a2966889b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propionitrile 40V, Positive-QTOFsplash10-056r-9000000000-2c794bc1d381a9611e052016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propionitrile 10V, Negative-QTOFsplash10-0udi-9000000000-bcb157c51d7da8b4d4e52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propionitrile 20V, Negative-QTOFsplash10-0udi-9000000000-73bd6843c83a9f7bda3a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propionitrile 40V, Negative-QTOFsplash10-0udi-9000000000-0ba2158cd8cc8571caae2016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart 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 ID7566
KEGG Compound IDNot Available
BioCyc IDCPD-8860
BiGG IDNot Available
Wikipedia LinkPropionitrile
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID26307
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 ]