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Showing metabocard for Thiirane (HMDB0258994)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:53:16 UTC
Update Date2021-09-26 23:16:16 UTC
HMDB IDHMDB0258994
Secondary Accession NumbersNone
Metabolite Identification
Common NameThiirane
Descriptionthiirane, also known as ethylene sulfide or thiacyclopropane, belongs to the class of organic compounds known as thiiranes. These are heterocyclic compounds containing a saturated three-member ring with two carbon atoms and one sulfur atom. Based on a literature review a significant number of articles have been published on thiirane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thiirane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thiirane is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258994 (Thiirane)


  Mrv1572004201615492D          

  3  3  0  0  0  0            999 V2000
    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
   -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
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
M  END
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3D MOL for HMDB0258994 (Thiirane)

HMDB0258994
     RDKit          3D
Thiirane
  7  7  0  0  0  0  0  0  0  0999 V2000
   -0.7436    0.0038    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606   -0.0138   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    1.5342   -0.2190 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439   -0.2525    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -0.4841   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -0.6107   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155   -0.1769    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  1  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
M  END
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3D SDF for HMDB0258994 (Thiirane)


  Mrv1572004201615492D          

  3  3  0  0  0  0            999 V2000
    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
   -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
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258994

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CS1

> <INCHI_IDENTIFIER>
InChI=1S/C2H4S/c1-2-3-1/h1-2H2

> <INCHI_KEY>
VOVUARRWDCVURC-UHFFFAOYSA-N

> <FORMULA>
C2H4S

> <MOLECULAR_WEIGHT>
60.11

> <EXACT_MASS>
60.003371303

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
6.341215944629486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
thiirane

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.5326837096666667

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
17.329099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiirane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0258994 (Thiirane)

HMDB0258994
     RDKit          3D
Thiirane
  7  7  0  0  0  0  0  0  0  0999 V2000
   -0.7436    0.0038    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606   -0.0138   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    1.5342   -0.2190 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439   -0.2525    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -0.4841   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -0.6107   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155   -0.1769    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  1  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
M  END
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PDB for HMDB0258994 (Thiirane)

HEADER    PROTEIN                                 20-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-16         0                                  
HETATM    1  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0      -0.325   0.325   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    3                                                       
CONECT    3    1    2                                                       
MASTER        0    0    0    0    0    0    0    0    3    0    6    0
END
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3D PDB for HMDB0258994 (Thiirane)

COMPND    HMDB0258994
HETATM    1  C1  UNL     1      -0.744   0.004   0.005  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.761  -0.014  -0.007  1.00  0.00           C  
HETATM    3  S1  UNL     1      -0.015   1.534  -0.219  1.00  0.00           S  
HETATM    4  H1  UNL     1      -1.244  -0.253   0.965  1.00  0.00           H  
HETATM    5  H2  UNL     1      -1.279  -0.484  -0.862  1.00  0.00           H  
HETATM    6  H3  UNL     1       1.206  -0.611  -0.837  1.00  0.00           H  
HETATM    7  H4  UNL     1       1.316  -0.177   0.954  1.00  0.00           H  
CONECT    1    2    3    4    5
CONECT    2    3    6    7
END
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SMILES for HMDB0258994 (Thiirane)

C1CS1
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INCHI for HMDB0258994 (Thiirane)

InChI=1S/C2H4S/c1-2-3-1/h1-2H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3-DihydrothiireneChEBI
Ethylene sulfideChEBI
Ethylene sulphideChEBI
ThiacyclopropaneChEBI
DivinylsulfideMeSH
Divinyl sulfideMeSH
Vinyl sulfideMeSH
Chemical FormulaC2H4S
Average Molecular Weight60.11
Monoisotopic Molecular Weight60.003371303
IUPAC Namethiirane
Traditional Namethiirane
CAS Registry NumberNot Available
SMILES
C1CS1
InChI Identifier
InChI=1S/C2H4S/c1-2-3-1/h1-2H2
InChI KeyVOVUARRWDCVURC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiiranes. These are heterocyclic compounds containing a saturated three-member ring with two carbon atoms and one sulfur atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiiranes
Sub ClassNot Available
Direct ParentThiiranes
Alternative Parents
Substituents
  • Dialkylthioether
  • Thioether
  • Thiirane
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP0.42ALOGPS
logP0.53ChemAxon
logS-0.38ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity17.33 m³·mol⁻¹ChemAxon
Polarizability6.34 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
DeepCCS[M+H]+117.13630932474
DeepCCS[M-H]-115.33130932474
DeepCCS[M-2H]-150.62530932474
DeepCCS[M+Na]+124.23130932474
AllCCS[M+H]+111.332859911
AllCCS[M+H-H2O]+105.932859911
AllCCS[M+NH4]+116.332859911
AllCCS[M+Na]+117.732859911
AllCCS[M-H]-143.232859911
AllCCS[M+Na-2H]-149.932859911
AllCCS[M+HCOO]-157.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ThiiraneC1CS1899.7Standard polar33892256
ThiiraneC1CS1581.0Standard non polar33892256
ThiiraneC1CS1603.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thiirane GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9000000000-a555e6e4a3e480e5131f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thiirane 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 - Thiirane 10V, Positive-QTOFsplash10-03di-9000000000-f05e836e8c656fda579c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiirane 20V, Positive-QTOFsplash10-03di-9000000000-4dc6513616a1b66d5b6d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiirane 40V, Positive-QTOFsplash10-03di-9000000000-95153b2b8a63c1441b7d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiirane 10V, Negative-QTOFsplash10-0a4i-9000000000-1a26e29c60e9586b981f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiirane 20V, Negative-QTOFsplash10-0a59-9000000000-e2c5d470b8408b18b6b52016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thiirane 40V, Negative-QTOFsplash10-0a4i-9000000000-ac7bb4f373ddac34bb132016-08-04Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00054321
Chemspider ID9481
KEGG Compound IDC19419
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThiirane
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID30977
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1246191
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]