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Showing metabocard for 1-Propanethiol (HMDB0034238)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 19:02:31 UTC
Update Date2023-02-21 17:24:04 UTC
HMDB IDHMDB0034238
Secondary Accession Numbers
  • HMDB34238
Metabolite Identification
Common Name1-Propanethiol
Description1-Propanethiol, also known as 1-propylmercaptan or N-propylthiol, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 1-Propanethiol is a sweet, cabbage, and gassy tasting compound. 1-Propanethiol has been detected, but not quantified in, several different foods, such as common peas (Pisum sativum), common beans (Phaseolus vulgaris), wild leeks (Allium ampeloprasum), green onion, and fruits. This could make 1-propanethiol a potential biomarker for the consumption of these foods. 1-Propanethiol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 1-Propanethiol.
Structure
Data?1677000244
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034238 (1-Propanethiol)


  Mrv1652305261923512D          

  4  3  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
    0.0000    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
  4  3  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034238 (1-Propanethiol)

HMDB0034238
     RDKit          3D
1-Propanethiol
 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.4280   -0.4745   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477   -0.4265    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749    0.9115   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369    0.9239    0.7092 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -0.1576   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082    0.2343    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512   -1.5018   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300   -0.7173    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629   -1.1860   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854    1.0436   -1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    1.7463    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207   -0.3959    0.6189 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
M  END
Download

3D SDF for HMDB0034238 (1-Propanethiol)


  Mrv1652305261923512D          

  4  3  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
    0.0000    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
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034238

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCS

> <INCHI_IDENTIFIER>
InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3

> <INCHI_KEY>
SUVIGLJNEAMWEG-UHFFFAOYSA-N

> <FORMULA>
C3H8S

> <MOLECULAR_WEIGHT>
76.161

> <EXACT_MASS>
76.034670946

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.25983735202691

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1-thiol

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.612122677

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.203268386999644

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
23.5625

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034238 (1-Propanethiol)

HMDB0034238
     RDKit          3D
1-Propanethiol
 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.4280   -0.4745   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477   -0.4265    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749    0.9115   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369    0.9239    0.7092 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -0.1576   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082    0.2343    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512   -1.5018   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300   -0.7173    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629   -1.1860   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854    1.0436   -1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    1.7463    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207   -0.3959    0.6189 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
M  END
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PDB for HMDB0034238 (1-Propanethiol)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         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  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    4                                                       
CONECT    4    3                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0034238 (1-Propanethiol)

COMPND    HMDB0034238
HETATM    1  C1  UNL     1      -1.428  -0.475  -0.329  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.048  -0.426   0.267  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.575   0.912  -0.028  1.00  0.00           C  
HETATM    4  S1  UNL     1       2.237   0.924   0.709  1.00  0.00           S  
HETATM    5  H1  UNL     1      -1.317  -0.158  -1.405  1.00  0.00           H  
HETATM    6  H2  UNL     1      -2.108   0.234   0.216  1.00  0.00           H  
HETATM    7  H3  UNL     1      -1.851  -1.502  -0.370  1.00  0.00           H  
HETATM    8  H4  UNL     1      -0.030  -0.717   1.308  1.00  0.00           H  
HETATM    9  H5  UNL     1       0.563  -1.186  -0.293  1.00  0.00           H  
HETATM   10  H6  UNL     1       0.685   1.044  -1.123  1.00  0.00           H  
HETATM   11  H7  UNL     1       0.001   1.746   0.372  1.00  0.00           H  
HETATM   12  H8  UNL     1       2.721  -0.396   0.619  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    8    9
CONECT    3    4   10   11
CONECT    4   12
END
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SMILES for HMDB0034238 (1-Propanethiol)

CCCS
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INCHI for HMDB0034238 (1-Propanethiol)

InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-MercaptopropaneChEBI
1-Propyl mercaptanChEBI
1-PropylmercaptanChEBI
N-Propyl mercaptanChEBI
N-PropylmercaptanChEBI
N-PropylthiolChEBI
N-Thiopropyl alcoholChEBI
PropanethiolChEBI
Propyl mercaptanChEBI
PropylthiolChEBI
Thiopropyl alcoholChEBI
Propanethiol, sodium saltMeSH
1-PropanethoilHMDB
1-PropylthiolHMDB
FEMA 3521HMDB
Mercaptan C3HMDB
N-C3H7SHHMDB
Propane-1-thiolHMDB
PropanethiolsHMDB
SSPHMDB
Chemical FormulaC3H8S
Average Molecular Weight76.161
Monoisotopic Molecular Weight76.034670946
IUPAC Namepropane-1-thiol
Traditional Namepropanethiol
CAS Registry Number107-03-9
SMILES
CCCS
InChI Identifier
InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3
InChI KeySUVIGLJNEAMWEG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-113.3 °CNot Available
Boiling Point67.00 to 68.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1.9 mg/mL at 25 °CNot Available
LogP1.81Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.99 g/LALOGPS
logP1.72ALOGPS
logP1.61ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)10.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.56 m³·mol⁻¹ChemAxon
Polarizability9.26 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]+113.31731661259
DarkChem[M-H]-106.66631661259
DeepCCS[M+H]+120.92630932474
DeepCCS[M-H]-119.08330932474
DeepCCS[M-2H]-154.50130932474
DeepCCS[M+Na]+128.20730932474
AllCCS[M+H]+120.632859911
AllCCS[M+H-H2O]+116.132859911
AllCCS[M+NH4]+124.832859911
AllCCS[M+Na]+126.032859911
AllCCS[M-H]-154.532859911
AllCCS[M+Na-2H]-161.332859911
AllCCS[M+HCOO]-168.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-PropanethiolCCCS820.8Standard polar33892256
1-PropanethiolCCCS587.7Standard non polar33892256
1-PropanethiolCCCS600.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Propanethiol,1TMS,isomer #1CCCS[Si](C)(C)C855.0Semi standard non polar33892256
1-Propanethiol,1TMS,isomer #1CCCS[Si](C)(C)C856.1Standard non polar33892256
1-Propanethiol,1TBDMS,isomer #1CCCS[Si](C)(C)C(C)(C)C1091.3Semi standard non polar33892256
1-Propanethiol,1TBDMS,isomer #1CCCS[Si](C)(C)C(C)(C)C1090.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Propanethiol EI-B (Non-derivatized)splash10-002g-9000000000-abd8f7bc9c83c0f98d252017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Propanethiol EI-B (Non-derivatized)splash10-002g-9000000000-abd8f7bc9c83c0f98d252018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Propanethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9000000000-4e0f75cba2de8c5f86222017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Propanethiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Propanethiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-002g-9000000000-63d0f4ffce6a504189f22015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propanethiol 10V, Positive-QTOFsplash10-004i-9000000000-4736b068483111191be02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propanethiol 20V, Positive-QTOFsplash10-004l-9000000000-034c2abf3c1f07b105372016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propanethiol 40V, Positive-QTOFsplash10-0006-9000000000-21c1dd3b958e10c754af2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propanethiol 10V, Negative-QTOFsplash10-004i-9000000000-f31173ef4b69a6eaabbe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propanethiol 20V, Negative-QTOFsplash10-004i-9000000000-9dfcfd581d373e8eacdd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propanethiol 40V, Negative-QTOFsplash10-001i-9000000000-6331ab3c3c8971ea6aeb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propanethiol 10V, Negative-QTOFsplash10-004i-9000000000-e7c25eb55afb7cceba912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propanethiol 20V, Negative-QTOFsplash10-004i-9000000000-e7c25eb55afb7cceba912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propanethiol 40V, Negative-QTOFsplash10-004i-9000000000-1c7e005ac75e247207162021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propanethiol 10V, Positive-QTOFsplash10-004i-9000000000-13b0b537b52b81b1116a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propanethiol 20V, Positive-QTOFsplash10-004i-9000000000-0f49c341cd32c799f52a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Propanethiol 40V, Positive-QTOFsplash10-0006-9000000000-0ef2143936f02bc429112021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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+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 Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012550
KNApSAcK IDC00001267
Chemspider ID7560
KEGG Compound IDC08390
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPropanethiol
METLIN IDNot Available
PubChem Compound7848
PDB IDXL3
ChEBI ID8473
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1021391
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .