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Showing metabocard for Butenyl isothiocyanate (HMDB0302343)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 17:03:30 UTC
Update Date2021-09-23 17:03:30 UTC
HMDB IDHMDB0302343
Secondary Accession NumbersNone
Metabolite Identification
Common NameButenyl isothiocyanate
DescriptionButenyl isothiocyanate, also known as bylitc, 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. Butenyl isothiocyanate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Butenyl isothiocyanate can be found in corn and oat, which makes butenyl isothiocyanate a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302343 (Butenyl isothiocyanate)


  Mrv1533007131513352D          

  9  8  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
   -1.6500   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  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
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302343 (Butenyl isothiocyanate)

HMDB0302343
     RDKit          3D
Butenyl isothiocyanate
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.9284   -0.2812    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553    0.8045   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525    0.3791   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673   -0.7963    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -1.1760    0.5610 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568   -0.4284    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344    0.7326   -0.2943 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468   -0.5254    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552    0.1273   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606   -1.1667   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051    1.7330    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181    1.0117   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    1.0673   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -1.4816    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
  2 12  1  0
  3 13  1  0
  4 14  1  0
M  END
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3D SDF for HMDB0302343 (Butenyl isothiocyanate)


  Mrv1533007131513352D          

  9  8  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
   -1.6500   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  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
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302343

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CC)=C(\[H])N=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h3-4H,2H2,1H3/b4-3+

> <INCHI_KEY>
XDDPFUCCKIMFOG-ONEGZZNKSA-N

> <FORMULA>
C5H7NS

> <MOLECULAR_WEIGHT>
113.18

> <EXACT_MASS>
113.029920403

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
12.756852545880784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-1-isothiocyanatobut-1-ene

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.4055281136666666

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3616493791406126

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
35.2958

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-isothiocyanatobut-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0302343 (Butenyl isothiocyanate)

HMDB0302343
     RDKit          3D
Butenyl isothiocyanate
 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.9284   -0.2812    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553    0.8045   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525    0.3791   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673   -0.7963    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -1.1760    0.5610 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568   -0.4284    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344    0.7326   -0.2943 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468   -0.5254    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552    0.1273   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606   -1.1667   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051    1.7330    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181    1.0117   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    1.0673   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -1.4816    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
  2 12  1  0
  3 13  1  0
  4 14  1  0
M  END
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PDB for HMDB0302343 (Butenyl isothiocyanate)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         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
HETATM    8  H   UNK     0      -3.080  -0.000   0.000  0.00  0.00           H+0
HETATM    9  H   UNK     0       0.000  -2.667   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    6    9                                                  
CONECT    5    6    7                                                       
CONECT    6    4    5                                                       
CONECT    7    5                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0302343 (Butenyl isothiocyanate)

COMPND    HMDB0302343
HETATM    1  C1  UNL     1      -1.928  -0.281   0.067  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.955   0.804  -0.340  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.453   0.379  -0.122  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.767  -0.796   0.363  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.144  -1.176   0.561  1.00  0.00           N  
HETATM    6  C5  UNL     1       3.057  -0.428   0.086  1.00  0.00           C  
HETATM    7  S1  UNL     1       4.134   0.733  -0.294  1.00  0.00           S  
HETATM    8  H1  UNL     1      -1.747  -0.525   1.147  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.955   0.127  -0.024  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.861  -1.167  -0.585  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.205   1.733   0.205  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.118   1.012  -1.422  1.00  0.00           H  
HETATM   13  H6  UNL     1       1.240   1.067  -0.375  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.026  -1.482   0.614  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4    4   13
CONECT    4    5   14
CONECT    5    6    6
CONECT    6    7    7
END
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SMILES for HMDB0302343 (Butenyl isothiocyanate)

[H]\C(CC)=C(\[H])N=C=S
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INCHI for HMDB0302343 (Butenyl isothiocyanate)

InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h3-4H,2H2,1H3/b4-3+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
BylITCMeSH
ButenylisothiocyanateMeSH
Butenyl isothiocyanic acidGenerator
Chemical FormulaC5H7NS
Average Molecular Weight113.18
Monoisotopic Molecular Weight113.029920403
IUPAC Name(1E)-1-isothiocyanatobut-1-ene
Traditional Name(1E)-1-isothiocyanatobut-1-ene
CAS Registry NumberNot Available
SMILES
[H]\C(CC)=C(\[H])N=C=S
InChI Identifier
InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h3-4H,2H2,1H3/b4-3+
InChI KeyXDDPFUCCKIMFOG-ONEGZZNKSA-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
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
logP2.8ALOGPS
logP2.41ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity35.3 m³·mol⁻¹ChemAxon
Polarizability12.76 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]+126.52832859911
AllCCS[M+H-H2O]+122.23832859911
AllCCS[M+Na]+131.68532859911
AllCCS[M+NH4]+130.53132859911
AllCCS[M-H]-130.9532859911
AllCCS[M+Na-2H]-134.83132859911
AllCCS[M+HCOO]-139.11732859911
DeepCCS[M+H]+129.47330932474
DeepCCS[M-H]-127.5230932474
DeepCCS[M-2H]-163.05330932474
DeepCCS[M+Na]+136.96830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butenyl isothiocyanate 10V, Positive-QTOFsplash10-03di-4900000000-f994c0cc9c18b032c00d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butenyl isothiocyanate 20V, Positive-QTOFsplash10-0a4i-9200000000-9bf7fc74b42c3ebe95b82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butenyl isothiocyanate 40V, Positive-QTOFsplash10-0a4i-9000000000-db60fafefc8c9404623d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butenyl isothiocyanate 10V, Negative-QTOFsplash10-03di-3900000000-6fcfb0ee5bb279685f762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butenyl isothiocyanate 20V, Negative-QTOFsplash10-08fr-9500000000-0177a4d831ec3bad46452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butenyl isothiocyanate 40V, Negative-QTOFsplash10-0a4i-9000000000-c6e375cc3de5aef558ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butenyl isothiocyanate 10V, Positive-QTOFsplash10-03e9-8900000000-2640de75be717194cc812021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butenyl isothiocyanate 20V, Positive-QTOFsplash10-05gi-9000000000-61e70fce03d6de755b1b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butenyl isothiocyanate 40V, Positive-QTOFsplash10-0kmi-9000000000-46a8e92162769d4abd5f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butenyl isothiocyanate 10V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butenyl isothiocyanate 20V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butenyl 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 IDFDB004208
KNApSAcK IDNot Available
Chemspider ID4944094
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6439701
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