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Showing metabocard for Thial-1-Propene-1-thiol S-oxide (HMDB0040346)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:52:37 UTC
Update Date2023-02-21 17:28:11 UTC
HMDB IDHMDB0040346
Secondary Accession Numbers
  • HMDB40346
Metabolite Identification
Common NameThial-1-Propene-1-thiol S-oxide
DescriptionThial-1-Propene-1-thiol S-oxide, also known as thiopropanal S-oxide, belongs to the class of organic compounds known as thioaldehyde s-oxides. Thioaldehyde s-oxides are compounds having the general structure RC(=S=O)H. Thial-1-Propene-1-thiol S-oxide has been detected, but not quantified in, several different foods, such as garden onion (var.), red onion, garden onions (Allium cepa), welsh onions (Allium fistulosum), and onion-family vegetables. This could make thial-1-propene-1-thiol S-oxide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Thial-1-Propene-1-thiol S-oxide.
Structure
Data?1677000491
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040346 (Thial-1-Propene-1-thiol S-oxide)


  Mrv0541 05061311462D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   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
  5  3  2  0  0  0  0
  5  4  2  0  0  0  0
M  END
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3D MOL for HMDB0040346 (Thial-1-Propene-1-thiol S-oxide)

HMDB0040346
     RDKit          3D
Thial-1-Propene-1-thiol S-oxide
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.2479    0.1191   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -0.7573    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224    0.0899    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    1.3442    0.0561 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.2124    1.0727   -0.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901    0.1436    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480    1.1481   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -0.2971   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -1.5746    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831   -1.2202   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -0.0683    1.6554 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  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
M  END
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3D SDF for HMDB0040346 (Thial-1-Propene-1-thiol S-oxide)


  Mrv0541 05061311462D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   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
  5  3  2  0  0  0  0
  5  4  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040346

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC=S=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3

> <INCHI_KEY>
BAZSXBOAXJLRNH-UHFFFAOYSA-N

> <FORMULA>
C3H6OS

> <MOLECULAR_WEIGHT>
90.144

> <EXACT_MASS>
90.013935504

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.143754616218999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-sulfinylidenepropane

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
1.1461000000000001

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
22.162900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propanethial, S-oxide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0040346 (Thial-1-Propene-1-thiol S-oxide)

HMDB0040346
     RDKit          3D
Thial-1-Propene-1-thiol S-oxide
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.2479    0.1191   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -0.7573    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224    0.0899    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    1.3442    0.0561 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.2124    1.0727   -0.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901    0.1436    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480    1.1481   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -0.2971   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -1.5746    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831   -1.2202   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -0.0683    1.6554 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  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
M  END
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PDB for HMDB0040346 (Thial-1-Propene-1-thiol S-oxide)

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       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    5                                                       
CONECT    4    5                                                            
CONECT    5    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0040346 (Thial-1-Propene-1-thiol S-oxide)

COMPND    HMDB0040346
HETATM    1  C1  UNL     1      -1.248   0.119  -0.313  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.039  -0.757   0.020  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.922   0.090   0.739  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.234   1.344   0.056  1.00  0.00           S  
HETATM    5  O1  UNL     1       2.212   1.073  -0.867  1.00  0.00           O  
HETATM    6  H1  UNL     1      -1.890   0.144   0.597  1.00  0.00           H  
HETATM    7  H2  UNL     1      -0.848   1.148  -0.506  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.784  -0.297  -1.179  1.00  0.00           H  
HETATM    9  H4  UNL     1      -0.371  -1.575   0.692  1.00  0.00           H  
HETATM   10  H5  UNL     1       0.383  -1.220  -0.894  1.00  0.00           H  
HETATM   11  H6  UNL     1       1.427  -0.068   1.655  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4    4   11
CONECT    4    5    5
END
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SMILES for HMDB0040346 (Thial-1-Propene-1-thiol S-oxide)

CCC=S=O
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INCHI for HMDB0040346 (Thial-1-Propene-1-thiol S-oxide)

InChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Thiopropanal S-oxideKegg
Propanethial S-oxideMeSH, HMDB
Chemical FormulaC3H6OS
Average Molecular Weight90.144
Monoisotopic Molecular Weight90.013935504
IUPAC Name1-sulfinylidenepropane
Traditional Namepropanethial, S-oxide
CAS Registry Number32157-29-2
SMILES
CCC=S=O
InChI Identifier
InChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3
InChI KeyBAZSXBOAXJLRNH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thioaldehyde s-oxides. Thioaldehyde s-oxides are compounds having the general structure RC(=S=O)H.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiocarbonyl compounds
Sub ClassThioaldehydes
Direct ParentThioaldehyde s-oxides
Alternative Parents
Substituents
  • Thioaldehyde-s-oxide
  • Sulfinyl compound
  • Sulfine
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 Solubility754900 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility64.2 g/LALOGPS
logP-0.15ALOGPS
logP1.15ChemAxon
logS-0.15ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity22.16 m³·mol⁻¹ChemAxon
Polarizability9.14 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
DarkChem[M+H]+115.22331661259
DarkChem[M-H]-109.87131661259
DeepCCS[M+H]+122.23530932474
DeepCCS[M-H]-120.42630932474
DeepCCS[M-2H]-155.78830932474
DeepCCS[M+Na]+129.46430932474
AllCCS[M+H]+124.232859911
AllCCS[M+H-H2O]+119.732859911
AllCCS[M+NH4]+128.432859911
AllCCS[M+Na]+129.632859911
AllCCS[M-H]-138.532859911
AllCCS[M+Na-2H]-144.132859911
AllCCS[M+HCOO]-150.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Thial-1-Propene-1-thiol S-oxideCCC=S=O1138.4Standard polar33892256
Thial-1-Propene-1-thiol S-oxideCCC=S=O740.7Standard non polar33892256
Thial-1-Propene-1-thiol S-oxideCCC=S=O819.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thial-1-Propene-1-thiol S-oxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-684d5984e1c797e68e672017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thial-1-Propene-1-thiol S-oxide 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 - Thial-1-Propene-1-thiol S-oxide 10V, Positive-QTOFsplash10-0006-9000000000-61d07e03f39567f442f42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thial-1-Propene-1-thiol S-oxide 20V, Positive-QTOFsplash10-0006-9000000000-c72c6450bd6d7a98b6ff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thial-1-Propene-1-thiol S-oxide 40V, Positive-QTOFsplash10-0006-9000000000-a9e272846ed832d1b5332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thial-1-Propene-1-thiol S-oxide 10V, Negative-QTOFsplash10-000i-9000000000-5cd3ee20d86b210ebe112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thial-1-Propene-1-thiol S-oxide 20V, Negative-QTOFsplash10-000b-9000000000-3432c260dda337a789792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thial-1-Propene-1-thiol S-oxide 40V, Negative-QTOFsplash10-0002-9000000000-028e3029a51066273e242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thial-1-Propene-1-thiol S-oxide 10V, Negative-QTOFsplash10-000i-9000000000-163365b0223566aa74c42021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thial-1-Propene-1-thiol S-oxide 20V, Negative-QTOFsplash10-000i-9000000000-10d2aae2329c1290cd582021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thial-1-Propene-1-thiol S-oxide 40V, Negative-QTOFsplash10-00di-9000000000-d0057a6e83286151f9a52021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thial-1-Propene-1-thiol S-oxide 10V, Positive-QTOFsplash10-0006-9000000000-7840326a1584554917422021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thial-1-Propene-1-thiol S-oxide 20V, Positive-QTOFsplash10-0002-9000000000-71d2aea8e212025aa3d32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thial-1-Propene-1-thiol S-oxide 40V, Positive-QTOFsplash10-006w-9000000000-fa786e94fd9116cdda052021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDFDB020071
KNApSAcK IDC00001266
Chemspider ID390214
KEGG Compound IDC08389
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound441491
PDB IDNot Available
ChEBI ID8475
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1631681
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.. .