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Showing metabocard for Isopropyl isothiocyanate (HMDB0303243)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:27:31 UTC
Update Date2021-09-24 00:27:31 UTC
HMDB IDHMDB0303243
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsopropyl isothiocyanate
DescriptionIsopropyl isothiocyanate is a member of the class of compounds known as isothiocyanates. Isothiocyanates are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. Isopropyl isothiocyanate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Isopropyl isothiocyanate is a mustard and pungent tasting compound found in brussel sprouts, chinese mustard, and horseradish, which makes isopropyl isothiocyanate a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303243 (Isopropyl isothiocyanate)


  Mrv0541 02241221172D          

  6  5  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 S   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
   -0.4125    0.7145    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
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
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3D MOL for HMDB0303243 (Isopropyl isothiocyanate)

HMDB0303243
     RDKit          3D
Isopropyl isothiocyanate
 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.4068   -0.7990   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -0.1271   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    1.2364    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -1.0178   -0.1258 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.5080    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863   -0.5556    0.2581 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -0.2966   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -0.8318    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904   -1.8538   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623   -0.0065   -1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    1.2684    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    1.5832    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753    1.9082   -0.6058 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  2  0
  5  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
M  END
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3D SDF for HMDB0303243 (Isopropyl isothiocyanate)


  Mrv0541 02241221172D          

  6  5  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 S   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
   -0.4125    0.7145    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
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303243

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3

> <INCHI_KEY>
VHBFEIBMZHEWSX-UHFFFAOYSA-N

> <FORMULA>
C4H7NS

> <MOLECULAR_WEIGHT>
101.17

> <EXACT_MASS>
101.029919919

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.083174384302264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-isothiocyanatopropane

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.8430330333333331

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2670327052894534

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
30.4965

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isothiocyanatopropane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0303243 (Isopropyl isothiocyanate)

HMDB0303243
     RDKit          3D
Isopropyl isothiocyanate
 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.4068   -0.7990   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -0.1271   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    1.2364    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -1.0178   -0.1258 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.5080    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863   -0.5556    0.2581 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -0.2966   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -0.8318    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904   -1.8538   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623   -0.0065   -1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    1.2684    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    1.5832    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753    1.9082   -0.6058 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  2  0
  5  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
M  END
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PDB for HMDB0303243 (Isopropyl isothiocyanate)

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  S   UNK     0       3.080   0.000   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   2.667   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0303243 (Isopropyl isothiocyanate)

COMPND    HMDB0303243
HETATM    1  C1  UNL     1      -1.407  -0.799  -0.274  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.068  -0.127  -0.616  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.032   1.236   0.007  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.945  -1.018  -0.126  1.00  0.00           N  
HETATM    5  C4  UNL     1       2.093  -0.508   0.105  1.00  0.00           C  
HETATM    6  S1  UNL     1       3.686  -0.556   0.258  1.00  0.00           S  
HETATM    7  H1  UNL     1      -2.239  -0.297  -0.794  1.00  0.00           H  
HETATM    8  H2  UNL     1      -1.546  -0.832   0.826  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.290  -1.854  -0.652  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.062  -0.006  -1.719  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.432   1.268   1.033  1.00  0.00           H  
HETATM   12  H6  UNL     1       1.027   1.583   0.020  1.00  0.00           H  
HETATM   13  H7  UNL     1      -0.675   1.908  -0.606  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    4   10
CONECT    3   11   12   13
CONECT    4    5    5
CONECT    5    6    6
END
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SMILES for HMDB0303243 (Isopropyl isothiocyanate)

CC(C)N=C=S
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INCHI for HMDB0303243 (Isopropyl isothiocyanate)

InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Isopropyl isothiocyanic acidGenerator
Chemical FormulaC4H7NS
Average Molecular Weight101.17
Monoisotopic Molecular Weight101.029919919
IUPAC Name2-isothiocyanatopropane
Traditional Name2-isothiocyanatopropane
CAS Registry NumberNot Available
SMILES
CC(C)N=C=S
InChI Identifier
InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3
InChI KeyVHBFEIBMZHEWSX-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 effect
Organoleptic effect
Disposition
Source
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
logP2.15ALOGPS
logP1.84ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.5 m³·mol⁻¹ChemAxon
Polarizability11.08 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]+125.13832859911
AllCCS[M+H-H2O]+120.85632859911
AllCCS[M+Na]+130.28732859911
AllCCS[M+NH4]+129.13432859911
AllCCS[M-H]-132.52532859911
AllCCS[M+Na-2H]-137.25832859911
AllCCS[M+HCOO]-142.46432859911
DeepCCS[M+H]+125.09130932474
DeepCCS[M-H]-123.17330932474
DeepCCS[M-2H]-158.68930932474
DeepCCS[M+Na]+132.82430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl isothiocyanate 10V, Positive-QTOFsplash10-0udi-3900000000-145d2a2b9f3fa2a6ad4b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl isothiocyanate 20V, Positive-QTOFsplash10-0pb9-9700000000-936f5301a69449bb2ae02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl isothiocyanate 40V, Positive-QTOFsplash10-0a4i-9000000000-d121d7e38e2410031edf2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl isothiocyanate 10V, Negative-QTOFsplash10-0udi-0900000000-4f93bf33a36f6fdb0eb82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl isothiocyanate 20V, Negative-QTOFsplash10-0udi-1900000000-f829a2d618024f76dbb02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl isothiocyanate 40V, Negative-QTOFsplash10-0a4i-9000000000-b51d295d8d4df890eda22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl isothiocyanate 10V, Positive-QTOFsplash10-0udi-4900000000-b98fd5c6da672e61204d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl isothiocyanate 20V, Positive-QTOFsplash10-0a4i-9000000000-afbef01029be63539be42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl isothiocyanate 40V, Positive-QTOFsplash10-0a4i-9000000000-a0ac51fac9db91135f292021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl isothiocyanate 10V, Negative-QTOFsplash10-0udi-0900000000-ec290ce26e529669e9852021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl isothiocyanate 20V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl isothiocyanate 40V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-10-21Wishart 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 IDFDB009653
KNApSAcK IDC00050983
Chemspider ID67806
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