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Showing metabocard for Methoxyisobutylisonitrile (HMDB0254551)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:54:37 UTC
Update Date2021-09-26 23:08:37 UTC
HMDB IDHMDB0254551
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethoxyisobutylisonitrile
DescriptionMethoxyisobutylisonitrile belongs to the class of organic compounds known as organic isocyanides. These are organic compounds containing the isomer HN+#C- of hydrocyanic acid, HC#N, or its hydrocarbyl derivatives RNC (RN+#C-). Based on a literature review a significant number of articles have been published on Methoxyisobutylisonitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methoxyisobutylisonitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methoxyisobutylisonitrile 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 HMDB0254551 (Methoxyisobutylisonitrile)


  Mrv1652309112115542D          

  8  7  0  0  0  0            999 V2000
    2.4750   -0.0000    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
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  CHG  2   5   1   6  -1
M  END
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3D MOL for HMDB0254551 (Methoxyisobutylisonitrile)

HMDB0254551
     RDKit          3D
Methoxyisobutylisonitrile
 19 18  0  0  0  0  0  0  0  0999 V2000
    0.3101   -3.0682    0.9934 C   0  0  0  0  0  3  0  0  0  0  0  0
    0.3823   -1.9883    0.5943 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.4598   -0.6586    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    0.0082    0.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    0.5207   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    0.0409    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677    1.4652    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458   -0.6872    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309   -0.6733   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118    1.0334    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131    1.2797   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   -0.2522   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.1055    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    1.9248    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139    1.5502   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676    2.0354    0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629    0.0327   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753   -1.1426    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -1.5262   -0.6937 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  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  3  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  8 19  1  0
M  CHG  2   1  -1   2   1
M  END
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3D SDF for HMDB0254551 (Methoxyisobutylisonitrile)


  Mrv1652309112115542D          

  8  7  0  0  0  0            999 V2000
    2.4750   -0.0000    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
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  CHG  2   5   1   6  -1
M  END
> <DATABASE_ID>
HMDB0254551

> <DATABASE_NAME>
hmdb

> <SMILES>
COC([N+]#[C-])C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO/c1-5(2)6(7-3)8-4/h5-6H,1-2,4H3

> <INCHI_KEY>
CEYVKTKJMLCDGD-UHFFFAOYSA-N

> <FORMULA>
C6H11NO

> <MOLECULAR_WEIGHT>
113.16

> <EXACT_MASS>
113.084063978

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.873254121446061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-isocyano-1-methoxy-2-methylpropane

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
-0.5495539982092785

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.86880736266081

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.92526831235153

> <JCHEM_PKA_STRONGEST_BASIC>
-4.474962851393594

> <JCHEM_POLAR_SURFACE_AREA>
13.59

> <JCHEM_REFRACTIVITY>
41.0921

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isocyano-1-methoxy-2-methylpropane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0254551 (Methoxyisobutylisonitrile)

HMDB0254551
     RDKit          3D
Methoxyisobutylisonitrile
 19 18  0  0  0  0  0  0  0  0999 V2000
    0.3101   -3.0682    0.9934 C   0  0  0  0  0  3  0  0  0  0  0  0
    0.3823   -1.9883    0.5943 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.4598   -0.6586    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    0.0082    0.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    0.5207   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    0.0409    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677    1.4652    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458   -0.6872    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309   -0.6733   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118    1.0334    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131    1.2797   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   -0.2522   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.1055    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    1.9248    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139    1.5502   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676    2.0354    0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629    0.0327   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753   -1.1426    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -1.5262   -0.6937 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  1  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  3  9  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  8 19  1  0
M  CHG  2   1  -1   2   1
M  END
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PDB for HMDB0254551 (Methoxyisobutylisonitrile)

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       4.620  -0.000   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       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.540  -2.667   0.000  0.00  0.00           N+1
HETATM    6  C   UNK     0       0.770  -4.001   0.000  0.00  0.00           C-1
HETATM    7  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0254551 (Methoxyisobutylisonitrile)

COMPND    HMDB0254551
HETATM    1  C1  UNL     1       0.310  -3.068   0.993  1.00  0.00           C1-
HETATM    2  N1  UNL     1       0.382  -1.988   0.594  1.00  0.00           N1+
HETATM    3  C2  UNL     1       0.460  -0.659   0.123  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.504   0.008   0.719  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.422   0.521  -0.170  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.825   0.041   0.495  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.768   1.465   0.001  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.046  -0.687   0.001  1.00  0.00           C  
HETATM    9  H1  UNL     1       0.531  -0.673  -0.986  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.212   1.033   0.439  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.013   1.280  -0.861  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.910  -0.252  -0.801  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.825   0.106   1.622  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.136   1.925   0.498  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.614   1.550  -1.073  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.668   2.035   0.331  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.763   0.033  -0.443  1.00  0.00           H  
HETATM   18  H10 UNL     1      -2.575  -1.143   0.873  1.00  0.00           H  
HETATM   19  H11 UNL     1      -1.797  -1.526  -0.694  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    6    9
CONECT    4    5
CONECT    5   10   11   12
CONECT    6    7    8   13
CONECT    7   14   15   16
CONECT    8   17   18   19
END
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SMILES for HMDB0254551 (Methoxyisobutylisonitrile)

COC([N+]#[C-])C(C)C
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INCHI for HMDB0254551 (Methoxyisobutylisonitrile)

InChI=1S/C6H11NO/c1-5(2)6(7-3)8-4/h5-6H,1-2,4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H11NO
Average Molecular Weight113.16
Monoisotopic Molecular Weight113.084063978
IUPAC Name1-isocyano-1-methoxy-2-methylpropane
Traditional Name1-isocyano-1-methoxy-2-methylpropane
CAS Registry NumberNot Available
SMILES
COC([N+]#[C-])C(C)C
InChI Identifier
InChI=1S/C6H11NO/c1-5(2)6(7-3)8-4/h5-6H,1-2,4H3
InChI KeyCEYVKTKJMLCDGD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic isocyanides. These are organic compounds containing the isomer HN+#C- of hydrocyanic acid, HC#N, or its hydrocarbyl derivatives RNC (RN+#C-).
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOrganic isocyanides
Direct ParentOrganic isocyanides
Alternative Parents
Substituents
  • Organic isocyanide
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP1.75ALOGPS
logP-0.55ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)15.93ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.59 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.09 m³·mol⁻¹ChemAxon
Polarizability12.87 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]+126.11730932474
DeepCCS[M-H]-123.14230932474
DeepCCS[M-2H]-160.09430932474
DeepCCS[M+Na]+135.13530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MethoxyisobutylisonitrileCOC([N+]#[C-])C(C)C1275.0Standard polar33892256
MethoxyisobutylisonitrileCOC([N+]#[C-])C(C)C645.2Standard non polar33892256
MethoxyisobutylisonitrileCOC([N+]#[C-])C(C)C761.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methoxyisobutylisonitrile GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-9000000000-c9313b16a7a75210b3ec2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methoxyisobutylisonitrile GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart 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 ID396618
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTechnetium (99mTc) sestamibi
METLIN IDNot Available
PubChem Compound450283
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 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 ]