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Showing metabocard for 1,2-Epithiopropane (HMDB0302172)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 15:14:43 UTC
Update Date2021-09-23 15:14:43 UTC
HMDB IDHMDB0302172
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2-Epithiopropane
Description1,2-epithiopropane, also known as methylthiirane, is a member of the class of compounds known as thiiranes. Thiiranes are heterocyclic compounds containing a saturated three-member ring with two carbon atoms and one sulfur atom. 1,2-epithiopropane can be found in soft-necked garlic, which makes 1,2-epithiopropane a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302172 (1,2-Epithiopropane)


  Mrv0541 02241221172D          

  4  4  0  0  0  0            999 V2000
   -0.1743    0.1743    0.0000 S   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
    0.2382    1.7138    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
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3D MOL for HMDB0302172 (1,2-Epithiopropane)

HMDB0302172
     RDKit          3D
1,2-Epithiopropane
 10 10  0  0  0  0  0  0  0  0999 V2000
    1.1968   -0.1076   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877   -0.6108    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    0.5024    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -0.6297   -1.0955 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -0.7061    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666    0.9086    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295   -0.0035   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -1.3985    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164    0.5050    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204    1.5402   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  2  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
M  END
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3D SDF for HMDB0302172 (1,2-Epithiopropane)


  Mrv0541 02241221172D          

  4  4  0  0  0  0            999 V2000
   -0.1743    0.1743    0.0000 S   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
    0.2382    1.7138    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302172

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CS1

> <INCHI_IDENTIFIER>
InChI=1S/C3H6S/c1-3-2-4-3/h3H,2H2,1H3

> <INCHI_KEY>
MBNVSWHUJDDZRH-UHFFFAOYSA-N

> <FORMULA>
C3H6S

> <MOLECULAR_WEIGHT>
74.145

> <EXACT_MASS>
74.019020882

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
8.255879095457857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylthiirane

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
0.9234345

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
21.720100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiirane, methyl-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0302172 (1,2-Epithiopropane)

HMDB0302172
     RDKit          3D
1,2-Epithiopropane
 10 10  0  0  0  0  0  0  0  0999 V2000
    1.1968   -0.1076   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877   -0.6108    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    0.5024    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -0.6297   -1.0955 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -0.7061    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666    0.9086    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295   -0.0035   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -1.3985    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164    0.5050    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204    1.5402   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  2  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
M  END
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PDB for HMDB0302172 (1,2-Epithiopropane)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  S   UNK     0      -0.325   0.325   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.445   3.199   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    1                                                       
MASTER        0    0    0    0    0    0    0    0    4    0    8    0
END
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3D PDB for HMDB0302172 (1,2-Epithiopropane)

COMPND    HMDB0302172
HETATM    1  C1  UNL     1       1.197  -0.108  -0.246  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.188  -0.611   0.042  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.270   0.502   0.195  1.00  0.00           C  
HETATM    4  S1  UNL     1      -1.491  -0.630  -1.095  1.00  0.00           S  
HETATM    5  H1  UNL     1       1.997  -0.706   0.235  1.00  0.00           H  
HETATM    6  H2  UNL     1       1.267   0.909   0.242  1.00  0.00           H  
HETATM    7  H3  UNL     1       1.430  -0.004  -1.311  1.00  0.00           H  
HETATM    8  H4  UNL     1      -0.204  -1.398   0.848  1.00  0.00           H  
HETATM    9  H5  UNL     1      -1.816   0.505   1.161  1.00  0.00           H  
HETATM   10  H6  UNL     1      -0.920   1.540  -0.071  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    4    8
CONECT    3    4    9   10
END
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SMILES for HMDB0302172 (1,2-Epithiopropane)

CC1CS1
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INCHI for HMDB0302172 (1,2-Epithiopropane)

InChI=1S/C3H6S/c1-3-2-4-3/h3H,2H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
MethylthiiraneMeSH
Chemical FormulaC3H6S
Average Molecular Weight74.145
Monoisotopic Molecular Weight74.019020882
IUPAC Name2-methylthiirane
Traditional Namethiirane, methyl-
CAS Registry NumberNot Available
SMILES
CC1CS1
InChI Identifier
InChI=1S/C3H6S/c1-3-2-4-3/h3H,2H2,1H3
InChI KeyMBNVSWHUJDDZRH-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
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
logP1.2ALOGPS
logP0.92ChemAxon
logS-0.79ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity21.72 m³·mol⁻¹ChemAxon
Polarizability8.26 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
AllCCS[M+H]+113.59932859911
AllCCS[M+H-H2O]+108.51132859911
AllCCS[M+Na]+119.73432859911
AllCCS[M+NH4]+118.35832859911
AllCCS[M-H]-133.31232859911
AllCCS[M+Na-2H]-138.79832859911
AllCCS[M+HCOO]-144.81632859911
DeepCCS[M+H]+121.12530932474
DeepCCS[M-H]-119.25430932474
DeepCCS[M-2H]-154.65130932474
DeepCCS[M+Na]+128.57630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Epithiopropane 10V, Positive-QTOFsplash10-004i-9000000000-98124be8d55edb4255a02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Epithiopropane 20V, Positive-QTOFsplash10-004i-9000000000-bc3d6957833cda2f4f0c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Epithiopropane 40V, Positive-QTOFsplash10-0a6r-9000000000-7f0e3262c15f1f57f4952016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Epithiopropane 10V, Negative-QTOFsplash10-00di-9000000000-bc369dce0b13746f62542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Epithiopropane 20V, Negative-QTOFsplash10-00di-9000000000-acbdd7531434dda226a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Epithiopropane 40V, Negative-QTOFsplash10-0a4i-9000000000-c5f92de9424b919e997a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Epithiopropane 10V, Positive-QTOFsplash10-004i-9000000000-1fcbbca34690dbfbc01c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Epithiopropane 20V, Positive-QTOFsplash10-004l-9000000000-6fc4f17b1eccba37e6342021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Epithiopropane 40V, Positive-QTOFsplash10-0007-9000000000-4f8cb8987afa944a0b0c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Epithiopropane 10V, Negative-QTOFsplash10-00di-9000000000-6ba7b0193ed0d1ba63402021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Epithiopropane 20V, Negative-QTOFsplash10-00di-9000000000-e35404fa230958b258c72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Epithiopropane 40V, Negative-QTOFsplash10-00di-9000000000-1e8709c06685a8c724cd2021-10-21Wishart 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 IDFDB003531
KNApSAcK IDNot Available
Chemspider ID13453
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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