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Showing metabocard for Thiiraneacetonitrile (HMDB0038624)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:57:31 UTC
Update Date2023-02-21 17:26:40 UTC
HMDB IDHMDB0038624
Secondary Accession Numbers
  • HMDB38624
Metabolite Identification
Common NameThiiraneacetonitrile
DescriptionThiiraneacetonitrile belongs to the class of organic compounds known as epithionitriles. These are organoheterocyclic compounds made up of a carbon atom linked to a thiirane ring and a carbonitrile group. Thiiraneacetonitrile has been detected, but not quantified in, brassicas and cauliflowers (Brassica oleracea var. botrytis). This could make thiiraneacetonitrile a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Thiiraneacetonitrile.
Structure
Data?1677000400
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038624 (Thiiraneacetonitrile)


  Mrv0541 05061310332D          

  6  6  0  0  0  0            999 V2000
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    2.5388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  3  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038624 (Thiiraneacetonitrile)

HMDB0038624
     RDKit          3D
Thiiraneacetonitrile
 11 11  0  0  0  0  0  0  0  0999 V2000
    2.2180   -1.6650   -0.0584 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304   -0.6547   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    0.6120   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324    0.5023    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -0.5342   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -0.8127    1.5191 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    1.4279    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    0.9150   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998    1.5252    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062   -1.0332   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -0.2825   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  4  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
M  END
Download

3D SDF for HMDB0038624 (Thiiraneacetonitrile)


  Mrv0541 05061310332D          

  6  6  0  0  0  0            999 V2000
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    2.5388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  3  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038624

> <DATABASE_NAME>
hmdb

> <SMILES>
N#CCC1CS1

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2

> <INCHI_KEY>
BKIZJNMVTRYGSW-UHFFFAOYSA-N

> <FORMULA>
C4H5NS

> <MOLECULAR_WEIGHT>
99.154

> <EXACT_MASS>
99.014269855

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.062012904010778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(thiiran-2-yl)acetonitrile

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.33957145666666666

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
26.7348

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(thiiran-2-yl)acetonitrile

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038624 (Thiiraneacetonitrile)

HMDB0038624
     RDKit          3D
Thiiraneacetonitrile
 11 11  0  0  0  0  0  0  0  0999 V2000
    2.2180   -1.6650   -0.0584 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304   -0.6547   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    0.6120   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324    0.5023    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -0.5342   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -0.8127    1.5191 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    1.4279    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    0.9150   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998    1.5252    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062   -1.0332   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -0.2825   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  4  1  0
  3  7  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
M  END
Download

PDB for HMDB0038624 (Thiiraneacetonitrile)

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       0.445   3.199   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.889   3.969   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.223   4.739   0.000  0.00  0.00           N+0
HETATM    6  S   UNK     0      -0.325   0.325   0.000  0.00  0.00           S+0
CONECT    1    2    4                                                       
CONECT    2    1    5                                                       
CONECT    3    4    6                                                       
CONECT    4    1    3    6                                                  
CONECT    5    2                                                            
CONECT    6    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for HMDB0038624 (Thiiraneacetonitrile)

COMPND    HMDB0038624
HETATM    1  N1  UNL     1       2.218  -1.665  -0.058  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.630  -0.655  -0.142  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.916   0.612  -0.258  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.432   0.502   0.450  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.413  -0.534  -0.025  1.00  0.00           C  
HETATM    6  S1  UNL     1      -0.663  -0.813   1.519  1.00  0.00           S  
HETATM    7  H1  UNL     1       1.457   1.428   0.297  1.00  0.00           H  
HETATM    8  H2  UNL     1       0.801   0.915  -1.317  1.00  0.00           H  
HETATM    9  H3  UNL     1      -0.900   1.525   0.538  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.106  -1.033  -0.967  1.00  0.00           H  
HETATM   11  H5  UNL     1      -2.507  -0.283  -0.037  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    7    8
CONECT    4    5    6    9
CONECT    5    6   10   11
END
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SMILES for HMDB0038624 (Thiiraneacetonitrile)

N#CCC1CS1
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INCHI for HMDB0038624 (Thiiraneacetonitrile)

InChI=1S/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(+-)-ThIIraneacetonitrileHMDB
(Cyanomethyl)thiiraneHMDB
1-cyano-2,3-EpithiopropaneHMDB
3,4-EpithiobutanenitrileHMDB, MeSH
Thiiraneacetonitrile, 9ciHMDB
3,4-Epithiobutanenitrile, (+-)-isomerMeSH
3,4-Epithiobutanenitrile, (35S(+-))-isomerMeSH
Chemical FormulaC4H5NS
Average Molecular Weight99.154
Monoisotopic Molecular Weight99.014269855
IUPAC Name2-(thiiran-2-yl)acetonitrile
Traditional Name2-(thiiran-2-yl)acetonitrile
CAS Registry Number58130-93-1
SMILES
N#CCC1CS1
InChI Identifier
InChI=1S/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2
InChI KeyBKIZJNMVTRYGSW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as epithionitriles. These are organoheterocyclic compounds made up of a carbon atom linked to a thiirane ring and a carbonitrile group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiiranes
Sub ClassEpithionitriles
Direct ParentEpithionitriles
Alternative Parents
Substituents
  • Epithionitrile
  • Dialkylthioether
  • Thioether
  • Nitrile
  • Carbonitrile
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Solubility39370 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility11.4 g/LALOGPS
logP0.7ALOGPS
logP0.34ChemAxon
logS-0.94ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.73 m³·mol⁻¹ChemAxon
Polarizability10.06 ųChemAxon
Number of Rings1ChemAxon
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]+117.61231661259
DarkChem[M-H]-113.07931661259
DeepCCS[M+H]+123.76630932474
DeepCCS[M-H]-121.83730932474
DeepCCS[M-2H]-157.32630932474
DeepCCS[M+Na]+131.57130932474
AllCCS[M+H]+119.632859911
AllCCS[M+H-H2O]+114.932859911
AllCCS[M+NH4]+124.032859911
AllCCS[M+Na]+125.332859911
AllCCS[M-H]-125.032859911
AllCCS[M+Na-2H]-128.732859911
AllCCS[M+HCOO]-132.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ThiiraneacetonitrileN#CCC1CS11714.0Standard polar33892256
ThiiraneacetonitrileN#CCC1CS1895.3Standard non polar33892256
ThiiraneacetonitrileN#CCC1CS11007.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thiiraneacetonitrile GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pb9-9000000000-1c216cd571daa12f05d32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiiraneacetonitrile 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 - Thiiraneacetonitrile 10V, Positive-QTOFsplash10-0udi-4900000000-ac53d61e65fb8308baf82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiiraneacetonitrile 20V, Positive-QTOFsplash10-0ue9-9000000000-08ca1a3e195b2f30145f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiiraneacetonitrile 40V, Positive-QTOFsplash10-0udi-9000000000-d3fa89fa624ef9403bd82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiiraneacetonitrile 10V, Negative-QTOFsplash10-0002-9000000000-c794ef8669cd47b46ce02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiiraneacetonitrile 20V, Negative-QTOFsplash10-0002-9000000000-277dffcb9b9b544df53c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiiraneacetonitrile 40V, Negative-QTOFsplash10-0ac0-9000000000-b4d52bb1f77dabdb9f252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiiraneacetonitrile 10V, Positive-QTOFsplash10-0udi-1900000000-2295bb4aca7ad9f77d8d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiiraneacetonitrile 20V, Positive-QTOFsplash10-0udl-9700000000-7802ddf8b78b0ff38ee42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiiraneacetonitrile 40V, Positive-QTOFsplash10-00kg-9000000000-dc13cd30ce69426d51a52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiiraneacetonitrile 10V, Negative-QTOFsplash10-0002-9000000000-67ad8a10982d5b93e7d92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiiraneacetonitrile 20V, Negative-QTOFsplash10-03e9-9000000000-4e21885152a9aa2076842021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiiraneacetonitrile 40V, Negative-QTOFsplash10-01ow-9000000000-68b3c5124eef3b5184032021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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
  • 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 IDFDB018018
KNApSAcK IDC00054322
Chemspider ID131180
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound148821
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1632451
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.. .