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Showing metabocard for 4-Isothiocyanato-1-butene (HMDB0033867)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:38:26 UTC
Update Date2023-02-21 17:23:43 UTC
HMDB IDHMDB0033867
Secondary Accession Numbers
  • HMDB33867
Metabolite Identification
Common Name4-Isothiocyanato-1-butene
Description4-Isothiocyanato-1-butene 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. 4-Isothiocyanato-1-butene is an aromatic and pungent tasting compound. 4-Isothiocyanato-1-butene has been detected, but not quantified in, several different foods, such as brassicas, cabbages (Brassica oleracea var. capitata), cauliflowers (Brassica oleracea var. botrytis), horseradishes (Armoracia rusticana), and white cabbages (Brassica oleracea L. var. capitata L. f. alba DC.). This could make 4-isothiocyanato-1-butene a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 4-Isothiocyanato-1-butene.
Structure
Data?1677000223
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033867 (4-Isothiocyanato-1-butene)

  Mrv0541 05061307242D          

  7  6  0  0  0  0            999 V2000
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -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
   -0.4125   -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
    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
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  2  0  0  0  0
M  END
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3D MOL for HMDB0033867 (4-Isothiocyanato-1-butene)

HMDB0033867
     RDKit          3D
4-Isothiocyanato-1-butene
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.3649    0.7439    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166   -0.2569    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140   -0.3239   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -0.3296   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461   -0.3911   -0.9547 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667   -0.0763   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470    0.8649   -0.1195 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593    1.5254   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942    0.8318    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689   -1.0782    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845    0.5421   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482   -1.2731   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428    0.4940    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648   -1.2731    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
M  END
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3D SDF for HMDB0033867 (4-Isothiocyanato-1-butene)

  Mrv0541 05061307242D          

  7  6  0  0  0  0            999 V2000
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -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
   -0.4125   -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
    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
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033867

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCCN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2

> <INCHI_KEY>
SKIHGKNFJKJXPX-UHFFFAOYSA-N

> <FORMULA>
C5H7NS

> <MOLECULAR_WEIGHT>
113.181

> <EXACT_MASS>
113.029919919

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.442994924553336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-isothiocyanatobut-1-ene

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.0895610823333333

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1133055964788494

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
35.2468

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-butene, 4-isothiocyanato-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0033867 (4-Isothiocyanato-1-butene)

HMDB0033867
     RDKit          3D
4-Isothiocyanato-1-butene
 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.3649    0.7439    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166   -0.2569    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140   -0.3239   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -0.3296   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461   -0.3911   -0.9547 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667   -0.0763   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470    0.8649   -0.1195 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593    1.5254   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942    0.8318    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689   -1.0782    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845    0.5421   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482   -1.2731   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428    0.4940    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648   -1.2731    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
M  END
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PDB for HMDB0033867 (4-Isothiocyanato-1-butene)

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      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   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    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    6                                                       
CONECT    5    6    7                                                       
CONECT    6    4    5                                                       
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0033867 (4-Isothiocyanato-1-butene)

COMPND    HMDB0033867
HETATM    1  C1  UNL     1      -2.365   0.744   0.085  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.517  -0.257   0.092  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.414  -0.324  -0.904  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.883  -0.330  -0.134  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.046  -0.391  -0.955  1.00  0.00           N  
HETATM    6  C5  UNL     1       3.167  -0.076  -0.448  1.00  0.00           C  
HETATM    7  S1  UNL     1       4.447   0.865  -0.119  1.00  0.00           S  
HETATM    8  H1  UNL     1      -2.259   1.525  -0.653  1.00  0.00           H  
HETATM    9  H2  UNL     1      -3.194   0.832   0.804  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.569  -1.078   0.811  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.485   0.542  -1.601  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.548  -1.273  -1.459  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.943   0.494   0.587  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.865  -1.273   0.485  1.00  0.00           H  
CONECT    1    2    2    8    9
CONECT    2    3   10
CONECT    3    4   11   12
CONECT    4    5   13   14
CONECT    5    6    6
CONECT    6    7    7
END
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SMILES for HMDB0033867 (4-Isothiocyanato-1-butene)

C=CCCN=C=S
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INCHI for HMDB0033867 (4-Isothiocyanato-1-butene)

InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Butene 4-isothiocyanateHMDB
1-Butene-4-isothiocyanateHMDB
3-Butenyl isothiocyanateHMDB
But-3-enyl isothiocyanateHMDB
Crotonyl mustard oilHMDB
Crotyl mustard oilHMDB
Isothiocyanic acid, 3-butenyl esterHMDB
BylITCMeSH, HMDB
ButenylisothiocyanateMeSH, HMDB
Chemical FormulaC5H7NS
Average Molecular Weight113.181
Monoisotopic Molecular Weight113.029919919
IUPAC Name4-isothiocyanatobut-1-ene
Traditional Name1-butene, 4-isothiocyanato-
CAS Registry Number3386-97-8
SMILES
C=CCCN=C=S
InChI Identifier
InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2
InChI KeySKIHGKNFJKJXPX-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
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point163.00 to 164.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.46 mg/mL at 20 °CNot Available
LogP2.692 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB012051
KNApSAcK IDC00052675
Chemspider ID69373
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76922
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1586801
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .