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Showing metabocard for Hexanenitrile (HMDB0303478)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 02:11:58 UTC
Update Date2021-09-24 02:11:59 UTC
HMDB IDHMDB0303478
Secondary Accession NumbersNone
Metabolite Identification
Common NameHexanenitrile
DescriptionHexanenitrile is a member of the class of compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. Hexanenitrile can be found in kohlrabi, which makes hexanenitrile a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303478 (Hexanenitrile)


  Mrv0541 02241216452D          

  7  6  0  0  0  0            999 V2000
   -1.0731   -1.2383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.0004    0.0000 C   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for HMDB0303478 (Hexanenitrile)

HMDB0303478
     RDKit          3D
Hexanenitrile
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.8514    0.9649    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -0.4063   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2520   -0.5131   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -0.2986    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -0.3852   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.6050   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835    1.4085   -1.8270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436    1.6960   -0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369    1.1935    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480    0.9390    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487   -1.1409    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218   -0.6372   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701    0.2174   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -1.5196   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885   -1.1051    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075    0.6750    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -0.3099    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065   -1.3833   -0.4697 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  1  0
  5  6  1  0
  6  7  3  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
M  END
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3D SDF for HMDB0303478 (Hexanenitrile)


  Mrv0541 02241216452D          

  7  6  0  0  0  0            999 V2000
   -1.0731   -1.2383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    0.0004    0.0000 C   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303478

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3

> <INCHI_KEY>
AILKHAQXUAOOFU-UHFFFAOYSA-N

> <FORMULA>
C6H11N

> <MOLECULAR_WEIGHT>
97.1582

> <EXACT_MASS>
97.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.151967673663744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexanenitrile

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.8688449943333336

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
30.0529

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanenitrile

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303478 (Hexanenitrile)

HMDB0303478
     RDKit          3D
Hexanenitrile
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.8514    0.9649    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -0.4063   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2520   -0.5131   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -0.2986    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -0.3852   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    0.6050   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835    1.4085   -1.8270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436    1.6960   -0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369    1.1935    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480    0.9390    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487   -1.1409    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218   -0.6372   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701    0.2174   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -1.5196   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885   -1.1051    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075    0.6750    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -0.3099    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065   -1.3833   -0.4697 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  1  0
  5  6  1  0
  6  7  3  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
M  END
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PDB for HMDB0303478 (Hexanenitrile)

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      -2.003  -2.311   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.003  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.616   0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.616   1.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.616   2.311   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.003   1.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.003   0.001   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0303478 (Hexanenitrile)

COMPND    HMDB0303478
HETATM    1  C1  UNL     1      -1.851   0.965   0.255  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.672  -0.406  -0.325  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.252  -0.513  -0.821  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.669  -0.299   0.348  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.125  -0.385  -0.039  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.481   0.605  -1.031  1.00  0.00           C  
HETATM    7  N1  UNL     1       2.784   1.408  -1.827  1.00  0.00           N  
HETATM    8  H1  UNL     1      -1.244   1.696  -0.291  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.937   1.193   0.257  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.548   0.939   1.327  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.849  -1.141   0.498  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.422  -0.637  -1.103  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.070   0.217  -1.612  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.137  -1.520  -1.264  1.00  0.00           H  
HETATM   15  H8  UNL     1       0.489  -1.105   1.093  1.00  0.00           H  
HETATM   16  H9  UNL     1       0.408   0.675   0.802  1.00  0.00           H  
HETATM   17  H10 UNL     1       2.720  -0.310   0.897  1.00  0.00           H  
HETATM   18  H11 UNL     1       2.307  -1.383  -0.470  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7    7    7
END
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SMILES for HMDB0303478 (Hexanenitrile)

CCCCCC#N
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INCHI for HMDB0303478 (Hexanenitrile)

InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H11N
Average Molecular Weight97.1582
Monoisotopic Molecular Weight97.089149357
IUPAC Namehexanenitrile
Traditional Namehexanenitrile
CAS Registry NumberNot Available
SMILES
CCCCCC#N
InChI Identifier
InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3
InChI KeyAILKHAQXUAOOFU-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
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
logP1.64ALOGPS
logP1.87ChemAxon
logS-0.93ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.05 m³·mol⁻¹ChemAxon
Polarizability12.15 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
AllCCS[M+H]+124.79632859911
AllCCS[M+H-H2O]+120.41732859911
AllCCS[M+Na]+130.06232859911
AllCCS[M+NH4]+128.88332859911
AllCCS[M-H]-129.86432859911
AllCCS[M+Na-2H]-133.65532859911
AllCCS[M+HCOO]-137.84832859911
DeepCCS[M+H]+131.32730932474
DeepCCS[M-H]-129.38130932474
DeepCCS[M-2H]-164.85830932474
DeepCCS[M+Na]+139.13230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanenitrile 10V, Positive-QTOFsplash10-0002-9000000000-cd41e4e8cbe7b51179ad2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanenitrile 20V, Positive-QTOFsplash10-001i-9000000000-e23c9d4288cef39819dd2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanenitrile 40V, Positive-QTOFsplash10-0006-9000000000-bddd64751c2838aad2092016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanenitrile 10V, Negative-QTOFsplash10-0002-9000000000-4214973416ea66bd0ce22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanenitrile 20V, Negative-QTOFsplash10-0002-9000000000-4f04bf5871140311155e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanenitrile 40V, Negative-QTOFsplash10-00mo-9000000000-0999f63451aea3f846d02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanenitrile 10V, Positive-QTOFsplash10-0a4m-9000000000-1710754906bd18f112de2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanenitrile 20V, Positive-QTOFsplash10-052f-9000000000-edad6f94b3842e52c66c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanenitrile 40V, Positive-QTOFsplash10-0k96-9000000000-8bead71325770aaf4ed82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanenitrile 10V, Negative-QTOFsplash10-0002-9000000000-8d3837b006e2f3c5f6582021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanenitrile 20V, Negative-QTOFsplash10-004j-9000000000-7f0a69586fa5e056e1df2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanenitrile 40V, Negative-QTOFsplash10-014l-9000000000-9ed7e929a2b783eea4d32021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014346
KNApSAcK IDNot Available
Chemspider ID11846
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available