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Showing metabocard for Ethanethiol (HMDB0252004)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:40:40 UTC
Update Date2021-10-01 21:35:49 UTC
HMDB IDHMDB0252004
Secondary Accession NumbersNone
Metabolite Identification
Common NameEthanethiol
Description This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethanethiol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethanethiol 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 HMDB0252004 (Ethanethiol)


  Mrv0541 02241221342D          

  3  2  0  0  0  0            999 V2000
    1.2376   -0.7146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -0.7146    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
M  END
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3D MOL for HMDB0252004 (Ethanethiol)

HMDB0252004
     RDKit          3D
Ethanethiol
  9  8  0  0  0  0  0  0  0  0999 V2000
   -0.8379   -0.4548   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144    0.7056    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684    0.2459   -0.5857 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -1.3029   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -0.1786   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942   -0.7823    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156    1.5362   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    1.0176    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -0.7866    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
M  END
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3D SDF for HMDB0252004 (Ethanethiol)


  Mrv0541 02241221342D          

  3  2  0  0  0  0            999 V2000
    1.2376   -0.7146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -0.7146    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
M  END
> <DATABASE_ID>
HMDB0252004

> <DATABASE_NAME>
hmdb

> <SMILES>
CCS

> <INCHI_IDENTIFIER>
InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3

> <INCHI_KEY>
DNJIEGIFACGWOD-UHFFFAOYSA-N

> <FORMULA>
C2H6S

> <MOLECULAR_WEIGHT>
62.134

> <EXACT_MASS>
62.019020882

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
7.2530310229472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethanethiol

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.089600282

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.229032645424418

> <JCHEM_PKA_STRONGEST_BASIC>
-9.549918995117391

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
19.0385

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0252004 (Ethanethiol)

HMDB0252004
     RDKit          3D
Ethanethiol
  9  8  0  0  0  0  0  0  0  0999 V2000
   -0.8379   -0.4548   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144    0.7056    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684    0.2459   -0.5857 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -1.3029   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -0.1786   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942   -0.7823    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156    1.5362   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    1.0176    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -0.7866    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
M  END
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PDB for HMDB0252004 (Ethanethiol)

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       2.310  -1.334   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.978  -1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for HMDB0252004 (Ethanethiol)

COMPND    HMDB0252004
HETATM    1  C1  UNL     1      -0.838  -0.455  -0.058  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.114   0.706   0.018  1.00  0.00           C  
HETATM    3  S1  UNL     1       1.768   0.246  -0.586  1.00  0.00           S  
HETATM    4  H1  UNL     1      -0.355  -1.303  -0.584  1.00  0.00           H  
HETATM    5  H2  UNL     1      -1.812  -0.179  -0.527  1.00  0.00           H  
HETATM    6  H3  UNL     1      -1.094  -0.782   0.978  1.00  0.00           H  
HETATM    7  H4  UNL     1      -0.316   1.536  -0.545  1.00  0.00           H  
HETATM    8  H5  UNL     1       0.260   1.018   1.088  1.00  0.00           H  
HETATM    9  H6  UNL     1       2.272  -0.787   0.216  1.00  0.00           H  
CONECT    1    2    4    5    6
CONECT    2    3    7    8
CONECT    3    9
END
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SMILES for HMDB0252004 (Ethanethiol)

CCS
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INCHI for HMDB0252004 (Ethanethiol)

InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Ethyl-mercaptanMetaCyc
Ethanethiol silver salt (+2)MeSH
Ethanethiol sodium saltMeSH
Ethyl mercaptanMeSH
Chemical FormulaC2H6S
Average Molecular Weight62.134
Monoisotopic Molecular Weight62.019020882
IUPAC Nameethanethiol
Traditional Nameethanethiol
CAS Registry NumberNot Available
SMILES
CCS
InChI Identifier
InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3
InChI KeyDNJIEGIFACGWOD-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 locationSource
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
logP1.14ALOGPS
logP1.09ChemAxon
logS-0.77ALOGPS
pKa (Strongest Acidic)10.23ChemAxon
pKa (Strongest Basic)-9.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity19.04 m³·mol⁻¹ChemAxon
Polarizability7.25 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
DeepCCS[M+H]+116.21830932474
DeepCCS[M-H]-114.44630932474
DeepCCS[M-2H]-149.71430932474
DeepCCS[M+Na]+123.12830932474
AllCCS[M+H]+121.432859911
AllCCS[M+H-H2O]+116.932859911
AllCCS[M+NH4]+125.632859911
AllCCS[M+Na]+126.832859911
AllCCS[M-H]-178.032859911
AllCCS[M+Na-2H]-186.332859911
AllCCS[M+HCOO]-195.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EthanethiolCCS726.5Standard polar33892256
EthanethiolCCS471.1Standard non polar33892256
EthanethiolCCS503.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ethanethiol,1TMS,isomer #1CCS[Si](C)(C)C787.4Semi standard non polar33892256
Ethanethiol,1TMS,isomer #1CCS[Si](C)(C)C783.4Standard non polar33892256
Ethanethiol,1TMS,isomer #1CCS[Si](C)(C)C824.0Standard polar33892256
Ethanethiol,1TBDMS,isomer #1CCS[Si](C)(C)C(C)(C)C1006.8Semi standard non polar33892256
Ethanethiol,1TBDMS,isomer #1CCS[Si](C)(C)C(C)(C)C1014.8Standard non polar33892256
Ethanethiol,1TBDMS,isomer #1CCS[Si](C)(C)C(C)(C)C1013.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethanethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-9000000000-e554801b2c209c96576b2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethanethiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-01t9-9000000000-144955804fceb52bf28d2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethanethiol 10V, Positive-QTOFsplash10-03di-9000000000-464950dd0fda35fb38f12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethanethiol 20V, Positive-QTOFsplash10-03di-9000000000-8b371bbe623ac0de50942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethanethiol 40V, Positive-QTOFsplash10-004i-9000000000-a30a42ceb451cee5e5d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethanethiol 10V, Negative-QTOFsplash10-03e9-9000000000-98911442201d3094f4122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethanethiol 20V, Negative-QTOFsplash10-03di-9000000000-db1ba97523e98f888f3b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethanethiol 40V, Negative-QTOFsplash10-01q9-9000000000-4e4c2cfefc54912e033a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethanethiol 10V, Negative-QTOFsplash10-03di-9000000000-6fc9e9a3cbf6090ab8d52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethanethiol 20V, Negative-QTOFsplash10-03di-9000000000-6fc9e9a3cbf6090ab8d52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethanethiol 40V, Negative-QTOFsplash10-03e9-9000000000-86d52f1a21c4ca2e42312021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethanethiol 10V, Positive-QTOFsplash10-03di-9000000000-f865abc3930f083f5ea22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethanethiol 20V, Positive-QTOFsplash10-03di-9000000000-a06109d2bea8940ff5052021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethanethiol 40V, Positive-QTOFsplash10-03dj-9000000000-dd35cbb5a8a721d072cf2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 IDFDB009365
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthanethiol
METLIN IDNot Available
PubChem Compound6343
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 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 ]

Enzymes

Enzyme Details
1. Cysteine-S-conjugate beta-lyase
General function:
Not Available
Specific function:
Catalyzes the cleavage of the cysteine-S bond in various cysteine-S-conjugates (PubMed:17191898, PubMed:18515361). Cleaves L-cystathionine, as well as S-substituted cysteine conjugates S-benzyl-L-cysteine and S-ethyl-L-cysteine (PubMed:17191898). Releases four human body odoriferous sulfanylalkanols: 3-methyl-3-sulfanylhexan-1-ol (3M3SH), 3-sulfanylhexan-1-ol, 2-methyl-3-sulfanylbutan-1-ol and 3-sulfanylpentan-1-ol; the release is obtained after the sequential hydrolysis of the Cys-Gly bond of the odorless Cys-Gly-S-conjugate precursors by the dipeptidase TpdA, then the cleavage of the resulting Cys-S-conjugates by MetC (PubMed:17191898, PubMed:18515361).
Gene Name:
METC
Uniprot ID:
Q64HC5
Molecular weight:
41719.01