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Showing metabocard for 1-Isothiocyanato-4-methylpentane (HMDB0038435)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:45:09 UTC
Update Date2023-02-21 17:26:33 UTC
HMDB IDHMDB0038435
Secondary Accession Numbers
  • HMDB38435
Metabolite Identification
Common Name1-Isothiocyanato-4-methylpentane
Description1-Isothiocyanato-4-methylpentane belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. 1-Isothiocyanato-4-methylpentane has been detected, but not quantified in, root vegetables. This could make 1-isothiocyanato-4-methylpentane a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1-Isothiocyanato-4-methylpentane.
Structure
Data?1677000393
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038435 (1-Isothiocyanato-4-methylpentane)


  Mrv0541 05061310272D          

  9  8  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    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
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  2  0  0  0  0
M  END
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3D MOL for HMDB0038435 (1-Isothiocyanato-4-methylpentane)

HMDB0038435
     RDKit          3D
1-Isothiocyanato-4-methylpentane
 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.5987   -0.4366   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -0.0668    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085    1.3988    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -0.5363   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604   -0.2491   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866   -0.9394    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954   -0.6523    0.6983 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.4654    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    1.9933    0.1522 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.1030   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440   -1.5477   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463    0.0682    0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305   -0.6098    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037    1.7057    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    1.7090    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019    1.9939   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235   -0.1260   -1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201   -1.6422   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7512   -0.6681   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027    0.8131   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -0.5513    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -2.0189    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
M  END
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3D SDF for HMDB0038435 (1-Isothiocyanato-4-methylpentane)


  Mrv0541 05061310272D          

  9  8  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    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
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038435

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NS/c1-7(2)4-3-5-8-6-9/h7H,3-5H2,1-2H3

> <INCHI_KEY>
CZWUENKYXFGDIG-UHFFFAOYSA-N

> <FORMULA>
C7H13NS

> <MOLECULAR_WEIGHT>
143.25

> <EXACT_MASS>
143.076870111

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.308529766928334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-isothiocyanato-4-methylpentane

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.1251368299999998

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.690501092480215

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
44.3523

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isothiocyanato-4-methylpentane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038435 (1-Isothiocyanato-4-methylpentane)

HMDB0038435
     RDKit          3D
1-Isothiocyanato-4-methylpentane
 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.5987   -0.4366   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -0.0668    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085    1.3988    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -0.5363   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604   -0.2491   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866   -0.9394    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954   -0.6523    0.6983 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.4654    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    1.9933    0.1522 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.1030   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440   -1.5477   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463    0.0682    0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305   -0.6098    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037    1.7057    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    1.7090    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019    1.9939   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235   -0.1260   -1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201   -1.6422   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7512   -0.6681   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027    0.8131   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -0.5513    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -2.0189    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
M  END
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PDB for HMDB0038435 (1-Isothiocyanato-4-methylpentane)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874   0.770   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  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       5.541   0.770   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0       8.208  -0.770   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    8    9                                                       
CONECT    7    1    2    4                                                  
CONECT    8    5    6                                                       
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0038435 (1-Isothiocyanato-4-methylpentane)

COMPND    HMDB0038435
HETATM    1  C1  UNL     1      -2.599  -0.437  -0.108  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.150  -0.067   0.243  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.109   1.399   0.484  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.304  -0.536  -0.899  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.160  -0.249  -0.716  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.687  -0.939   0.540  1.00  0.00           C  
HETATM    7  N1  UNL     1       3.095  -0.652   0.698  1.00  0.00           N  
HETATM    8  C7  UNL     1       3.515   0.465   0.291  1.00  0.00           C  
HETATM    9  S1  UNL     1       4.036   1.993   0.152  1.00  0.00           S  
HETATM   10  H1  UNL     1      -2.751  -0.103  -1.142  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.644  -1.548  -0.005  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.246   0.068   0.631  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.931  -0.610   1.173  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.104   1.706   0.903  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.361   1.709   1.252  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.002   1.994  -0.459  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.624  -0.126  -1.876  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.420  -1.642  -0.966  1.00  0.00           H  
HETATM   19  H10 UNL     1       1.751  -0.668  -1.556  1.00  0.00           H  
HETATM   20  H11 UNL     1       1.403   0.813  -0.641  1.00  0.00           H  
HETATM   21  H12 UNL     1       1.094  -0.551   1.400  1.00  0.00           H  
HETATM   22  H13 UNL     1       1.502  -2.019   0.399  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4   13
CONECT    3   14   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8    8
CONECT    8    9    9
END
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SMILES for HMDB0038435 (1-Isothiocyanato-4-methylpentane)

CC(C)CCCN=C=S
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INCHI for HMDB0038435 (1-Isothiocyanato-4-methylpentane)

InChI=1S/C7H13NS/c1-7(2)4-3-5-8-6-9/h7H,3-5H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(Phenylmethylene)-propanedinitrileHMDB
2,2-dicyano-1-PhenylethyleneHMDB
2-BenzylidenemalononitrileHMDB
2-Phenyl-1,1-dicyanoethyleneHMDB
4-Methylpentyl isothiocyanateHMDB
alpha-CyanocinnamonitrileHMDB
Benzal-malonitrilHMDB
BenzalmalononitrileHMDB
Benzylidene malononitrileHMDB
Benzylidene-malononitrileHMDB
BenzylidenemalonodinitrileHMDB
BenzylidenemalononitrileHMDB
beta,beta-DicyanostyreneHMDB
beta,beta-StyrenedicarbonitrileHMDB
BMNHMDB
Isohexyl isothiocyanateHMDB
Propanedinitrile, (phenylmethylene)- (9ci)HMDB
Chemical FormulaC7H13NS
Average Molecular Weight143.25
Monoisotopic Molecular Weight143.076870111
IUPAC Name1-isothiocyanato-4-methylpentane
Traditional Name1-isothiocyanato-4-methylpentane
CAS Registry Number17608-07-0
SMILES
CC(C)CCCN=C=S
InChI Identifier
InChI=1S/C7H13NS/c1-7(2)4-3-5-8-6-9/h7H,3-5H2,1-2H3
InChI KeyCZWUENKYXFGDIG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassIsothiocyanates
Sub ClassNot Available
Direct ParentIsothiocyanates
Alternative Parents
Substituents
  • Isothiocyanate
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility58.2 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.059 g/LALOGPS
logP3.86ALOGPS
logP3.13ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity44.35 m³·mol⁻¹ChemAxon
Polarizability17.31 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
DarkChem[M+H]+131.98331661259
DarkChem[M-H]-126.19631661259
DeepCCS[M+H]+135.80230932474
DeepCCS[M-H]-133.70830932474
DeepCCS[M-2H]-169.38130932474
DeepCCS[M+Na]+144.06130932474
AllCCS[M+H]+132.332859911
AllCCS[M+H-H2O]+128.332859911
AllCCS[M+NH4]+136.032859911
AllCCS[M+Na]+137.132859911
AllCCS[M-H]-137.032859911
AllCCS[M+Na-2H]-139.932859911
AllCCS[M+HCOO]-143.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Isothiocyanato-4-methylpentaneCC(C)CCCN=C=S1530.8Standard polar33892256
1-Isothiocyanato-4-methylpentaneCC(C)CCCN=C=S1133.4Standard non polar33892256
1-Isothiocyanato-4-methylpentaneCC(C)CCCN=C=S1148.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Isothiocyanato-4-methylpentane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-a68c41313f11eb85baae2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Isothiocyanato-4-methylpentane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Isothiocyanato-4-methylpentane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-4-methylpentane 10V, Positive-QTOFsplash10-0006-4900000000-e5a0b9ddbb4be8c2a2be2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-4-methylpentane 20V, Positive-QTOFsplash10-000l-9300000000-40636462814638437bab2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-4-methylpentane 40V, Positive-QTOFsplash10-0673-9000000000-150e07aabdb9fe6a23272016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-4-methylpentane 10V, Negative-QTOFsplash10-0006-2900000000-1c92060b877d4dcd782a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-4-methylpentane 20V, Negative-QTOFsplash10-0a4l-9600000000-620966ccac837dbb6a6e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-4-methylpentane 40V, Negative-QTOFsplash10-0a4i-9000000000-04f93e2c76fc5aac60ab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-4-methylpentane 10V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-4-methylpentane 20V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-4-methylpentane 40V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-4-methylpentane 10V, Positive-QTOFsplash10-000f-9400000000-c52dbd9a9143ed0200122021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-4-methylpentane 20V, Positive-QTOFsplash10-0006-9000000000-9b52747ee188ea150c702021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isothiocyanato-4-methylpentane 40V, Positive-QTOFsplash10-0abc-9000000000-bd952f1c270b9cb9def12021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB017793
KNApSAcK IDNot Available
Chemspider ID453098
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519452
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1632351
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
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  2. Freeman KB, Yatscoff RW, Mason JR, Patel HV, Buckle M: Characterization of a Chinese hamster ovary cell line resistant to uncouplers. Eur J Biochem. 1983 Aug 1;134(2):215-22. [PubMed:6223814 ]
  3. Brunton VG, Lear MJ, Robins DJ, Williamson S, Workman P: Synthesis and antiproliferative activity of tyrphostins containing heteroaromatic moieties. Anticancer Drug Des. 1994 Aug;9(4):291-309. [PubMed:7916898 ]
  4. Kaesler B, Schonheit P: Methanogenesis and ATP synthesis in methanogenic bacteria at low electrochemical proton potentials. An explanation for the apparent uncoupler insensitivity of ATP synthesis. Eur J Biochem. 1988 May 16;174(1):189-97. [PubMed:2897291 ]
  5. Liu Y, Shen B, Kotora M, Nakajima K, Takahashi T: Direct addition of Zr-C bonds of alkylzirconocenes to activated alkenes. J Org Chem. 2002 Oct 4;67(20):7019-28. [PubMed:12353995 ]
  6. Brunton VG, Lear MJ, McKeown P, Robins DJ, Workman P: Synthesis and antiproliferative activity of tyrphostins containing quinoline moieties. Anticancer Drug Des. 1996 Sep;11(6):463-83. [PubMed:8836111 ]
  7. Sawada S, Iio T, Hayashi Y, Takahashi S: Fluorescent rotors and their applications to the study of G-F transformation of actin. Anal Biochem. 1992 Jul;204(1):110-7. [PubMed:1514677 ]
  8. Gazit A, Osherov N, Posner I, Bar-Sinai A, Gilon C, Levitzki A: Tyrphostins. 3. Structure-activity relationship studies of alpha-substituted benzylidenemalononitrile 5-S-aryltyrphostins. J Med Chem. 1993 Nov 12;36(23):3556-64. [PubMed:7902440 ]
  9. Terada H, VAN Dam K: On the stoichiometry between uncouplers of oxidative phosphorylation and respiratory chains. The catalytic action of SF 6847 (3,5-di-tert-butyl-4-hydroxy-benzylidenemalononitrile). Biochim Biophys Acta. 1975 Jun 17;387(3):507-18. [PubMed:1138887 ]
  10. Turpaev K, Ermolenko M, Cresteil T, Drapier JC: Benzylidenemalononitrile compounds as activators of cell resistance to oxidative stress and modulators of multiple signaling pathways. A structure-activity relationship study. Biochem Pharmacol. 2011 Sep 1;82(5):535-47. doi: 10.1016/j.bcp.2011.05.028. Epub 2011 Jun 2. [PubMed:21669191 ]
  11. Gazit A, Osherov N, Posner I, Yaish P, Poradosu E, Gilon C, Levitzki A: Tyrphostins. 2. Heterocyclic and alpha-substituted benzylidenemalononitrile tyrphostins as potent inhibitors of EGF receptor and ErbB2/neu tyrosine kinases. J Med Chem. 1991 Jun;34(6):1896-907. [PubMed:1676428 ]
  12. Ueberschar KH, Kille S, Laule G, Maurer P, Wallenfels K: Benzylidenemalononitrile derivatives as substrates and inhibitors of a new NAD(P)H dehydrogenase of erythrocytes. Purification and crystallisation of two forms of the enzyme. Hoppe Seylers Z Physiol Chem. 1979 Oct;360(10):1409-19. [PubMed:387568 ]
  13. Elkholy YM, Morsy MA: Facile synthesis of 5, 6, 7, 8-tetrahydropyrimido [4, 5-b]-quinoline derivatives. Molecules. 2006 Nov 17;11(11):890-903. [PubMed:18007394 ]
  14. Zhang W, Chen Y, Chen W, Liu Z, Li Z: Designing Tetrahydroimidazo[1,2-a]pyridine derivatives via catalyst-free Aza-Diels-Alder reaction (ADAR) and their insecticidal evaluation. J Agric Food Chem. 2010 May 26;58(10):6296-9. doi: 10.1021/jf100645y. [PubMed:20423095 ]
  15. Gazit A, Osherov N, Gilon C, Levitzki A: Tyrphostins. 6. Dimeric benzylidenemalononitrile tyrophostins: potent inhibitors of EGF receptor tyrosine kinase in vitro. J Med Chem. 1996 Dec 6;39(25):4905-11. [PubMed:8960549 ]
  16. Fujimura T, Yamato I, Anraku Y: Mechanism of glutamate transport in Escherichia coli B. 1. Proton-dependent and sodium ion dependent binding of glutamate to a glutamate carrier in the cytoplasmic membrane. Biochemistry. 1983 Apr 12;22(8):1954-9. [PubMed:6133550 ]
  17. Turpaev K, Drapier JC: Stimulatory effect of benzylidenemalononitrile tyrphostins on expression of NO-dependent genes in U-937 monocytic cells. Eur J Pharmacol. 2009 Mar 15;606(1-3):1-8. doi: 10.1016/j.ejphar.2009.01.015. Epub 2009 Jan 21. [PubMed:19374863 ]
  18. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .