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Showing metabocard for Isobutyl isothiocyanate (HMDB0032345)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:18 UTC
Update Date2023-02-21 17:21:57 UTC
HMDB IDHMDB0032345
Secondary Accession Numbers
  • HMDB32345
Metabolite Identification
Common NameIsobutyl isothiocyanate
DescriptionIsobutyl isothiocyanate 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. Isobutyl isothiocyanate is a green tasting compound. Isobutyl isothiocyanate is found, on average, in the highest concentration within soft-necked garlics (Allium sativum L. var. sativum). Isobutyl isothiocyanate has also been detected, but not quantified in, cauliflowers (Brassica oleracea var. botrytis). This could make isobutyl isothiocyanate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Isobutyl isothiocyanate.
Structure
Data?1677000116
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032345 (Isobutyl isothiocyanate)

  Mrv0541 05061306282D          

  7  6  0  0  0  0            999 V2000
   -1.6500   -1.4289    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
   -0.4125   -0.7145    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
   -1.2375   -0.7145    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
    1.6500    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  2  0  0  0  0
M  END
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3D MOL for HMDB0032345 (Isobutyl isothiocyanate)

HMDB0032345
     RDKit          3D
Isobutyl isothiocyanate
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.0713   -0.1332    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -0.1353   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    1.1933   -0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -0.6210   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984    0.1536    0.0837 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364   -0.3468    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651   -1.2002    1.1846 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888    0.6254    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4810   -1.1029    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    0.1263    1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -0.8557   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142    1.8954   -0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355    1.6127   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184    0.9913   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020   -0.5118   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -1.6910   -0.3251 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  2  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
M  END
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3D SDF for HMDB0032345 (Isobutyl isothiocyanate)

  Mrv0541 05061306282D          

  7  6  0  0  0  0            999 V2000
   -1.6500   -1.4289    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
   -0.4125   -0.7145    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
   -1.2375   -0.7145    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
    1.6500    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032345

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3

> <INCHI_KEY>
NSDDRJXKROCWRZ-UHFFFAOYSA-N

> <FORMULA>
C5H9NS

> <MOLECULAR_WEIGHT>
115.197

> <EXACT_MASS>
115.045569983

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.169272705696544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-isothiocyanato-2-methylpropane

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.31395323

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9502671736081254

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
35.073299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isothiocyanato-2-methylpropane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032345 (Isobutyl isothiocyanate)

HMDB0032345
     RDKit          3D
Isobutyl isothiocyanate
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.0713   -0.1332    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -0.1353   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    1.1933   -0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -0.6210   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984    0.1536    0.0837 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364   -0.3468    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651   -1.2002    1.1846 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888    0.6254    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4810   -1.1029    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    0.1263    1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -0.8557   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142    1.8954   -0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355    1.6127   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184    0.9913   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020   -0.5118   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -1.6910   -0.3251 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  2  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
M  END
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PDB for HMDB0032345 (Isobutyl isothiocyanate)

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      -3.080  -2.667   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      -0.770  -1.334   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      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  S   UNK     0       3.080   0.000   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    5    6                                                       
CONECT    4    6    7                                                       
CONECT    5    1    2    3                                                  
CONECT    6    3    4                                                       
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0032345 (Isobutyl isothiocyanate)

COMPND    HMDB0032345
HETATM    1  C1  UNL     1      -1.071  -0.133   1.213  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.722  -0.135  -0.229  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.921   1.193  -0.896  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.671  -0.621  -0.530  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.698   0.154   0.084  1.00  0.00           N  
HETATM    6  C5  UNL     1       2.836  -0.347   0.395  1.00  0.00           C  
HETATM    7  S1  UNL     1       3.965  -1.200   1.185  1.00  0.00           S  
HETATM    8  H1  UNL     1      -1.889   0.625   1.390  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.481  -1.103   1.562  1.00  0.00           H  
HETATM   10  H3  UNL     1      -0.244   0.126   1.887  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.420  -0.856  -0.744  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.114   1.895  -0.646  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.936   1.613  -0.690  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.918   0.991  -2.007  1.00  0.00           H  
HETATM   15  H8  UNL     1       0.802  -0.512  -1.647  1.00  0.00           H  
HETATM   16  H9  UNL     1       0.742  -1.691  -0.325  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    4   11
CONECT    3   12   13   14
CONECT    4    5   15   16
CONECT    5    6    6
CONECT    6    7    7
END
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SMILES for HMDB0032345 (Isobutyl isothiocyanate)

CC(C)CN=C=S
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INCHI for HMDB0032345 (Isobutyl isothiocyanate)

InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Isobutyl isothiocyanic acidGenerator
1-isothiocyanato-2-Methyl-propaneHMDB
1-isothiocyanato-2-MethylpropaneHMDB
2-Methylpropyl isothiocyanateHMDB
I-butyl isothiocyanateHMDB
Isothiocyanic acid, isobutyl esterHMDB
Propane, 1-isothiocyanato-2-methyl- (9ci)HMDB
Thiocyanic acid, 2-methylpropyl esterHMDB
Chemical FormulaC5H9NS
Average Molecular Weight115.197
Monoisotopic Molecular Weight115.045569983
IUPAC Name1-isothiocyanato-2-methylpropane
Traditional Name1-isothiocyanato-2-methylpropane
CAS Registry Number591-82-2
SMILES
CC(C)CN=C=S
InChI Identifier
InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3
InChI KeyNSDDRJXKROCWRZ-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
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.82Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB009641
KNApSAcK IDNot Available
Chemspider ID62183
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68960
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. (). EAFUS: Everything Added to Food in the United States.. .