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Showing metabocard for Ethylxanthate (HMDB0252060)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:44:14 UTC
Update Date2021-09-26 23:04:25 UTC
HMDB IDHMDB0252060
Secondary Accession NumbersNone
Metabolite Identification
Common NameEthylxanthate
DescriptionEthyl xanthogenate, also known as sodium ethylxanthate, belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond. Ethyl xanthogenate is a moderately acidic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethylxanthate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethylxanthate 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 HMDB0252060 (Ethylxanthate)


  Mrv1652306031608592D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    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
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   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
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
M  END
Download

3D MOL for HMDB0252060 (Ethylxanthate)

HMDB0252060
     RDKit          3D
Ethylxanthate
 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.7461   -0.1955    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897    0.8114    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005    0.6947    0.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -0.2522    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421   -1.8626    0.9838 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    0.2639    0.7143 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709   -0.3474   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383    0.1219    1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752   -1.1945    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850    0.8124   -1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132    1.8155    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -0.6675   -0.0197 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  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  6 12  1  0
M  END
Download

3D SDF for HMDB0252060 (Ethylxanthate)


  Mrv1652306031608592D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    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
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   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
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252060

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(S)=S

> <INCHI_IDENTIFIER>
InChI=1S/C3H6OS2/c1-2-4-3(5)6/h2H2,1H3,(H,5,6)

> <INCHI_KEY>
ZOOODBUHSVUZEM-UHFFFAOYSA-N

> <FORMULA>
C3H6OS2

> <MOLECULAR_WEIGHT>
122.2

> <EXACT_MASS>
121.986007161

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
12.17250547315809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl sulfanylmethanethioate

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.156137313666666

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1412719136212965

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
33.4206

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl sulfanylmethanethioate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0252060 (Ethylxanthate)

HMDB0252060
     RDKit          3D
Ethylxanthate
 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.7461   -0.1955    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897    0.8114    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005    0.6947    0.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -0.2522    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421   -1.8626    0.9838 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    0.2639    0.7143 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709   -0.3474   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383    0.1219    1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752   -1.1945    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850    0.8124   -1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132    1.8155    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -0.6675   -0.0197 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  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  6 12  1  0
M  END
Download

PDB for HMDB0252060 (Ethylxanthate)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   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       2.310   1.334   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0       2.310  -1.334   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    4                                                       
CONECT    3    4    5    6                                                  
CONECT    4    2    3                                                       
CONECT    5    3                                                            
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0252060 (Ethylxanthate)

COMPND    HMDB0252060
HETATM    1  C1  UNL     1      -1.746  -0.195   0.340  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.690   0.811   0.042  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.501   0.695   0.717  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.435  -0.252   0.803  1.00  0.00           C  
HETATM    5  S1  UNL     1       1.242  -1.863   0.984  1.00  0.00           S  
HETATM    6  S2  UNL     1       3.151   0.264   0.714  1.00  0.00           S  
HETATM    7  H1  UNL     1      -2.371  -0.347  -0.576  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.438   0.122   1.149  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.375  -1.194   0.610  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.485   0.812  -1.054  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.113   1.815   0.270  1.00  0.00           H  
HETATM   12  H6  UNL     1       3.890  -0.668  -0.020  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4
CONECT    4    5    5    6
CONECT    6   12
END
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SMILES for HMDB0252060 (Ethylxanthate)

CCOC(S)=S
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INCHI for HMDB0252060 (Ethylxanthate)

InChI=1S/C3H6OS2/c1-2-4-3(5)6/h2H2,1H3,(H,5,6)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl xanthogenic acidGenerator
Potassium ethylxanthateMeSH
Sodium ethylxanthateMeSH
EthylxanthateMeSH
Cobalt ethylxanthateMeSH
Ethyl xanthogenateMeSH
Chemical FormulaC3H6OS2
Average Molecular Weight122.2
Monoisotopic Molecular Weight121.986007161
IUPAC Nameethyl sulfanylmethanethioate
Traditional Nameethyl sulfanylmethanethioate
CAS Registry NumberNot Available
SMILES
CCOC(S)=S
InChI Identifier
InChI=1S/C3H6OS2/c1-2-4-3(5)6/h2H2,1H3,(H,5,6)
InChI KeyZOOODBUHSVUZEM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassNot Available
Sub ClassNot Available
Direct ParentOrganosulfur compounds
Alternative Parents
Substituents
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP2.22ALOGPS
logP2.16ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)1.14ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity33.42 m³·mol⁻¹ChemAxon
Polarizability12.17 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]+129.46130932474
DeepCCS[M-H]-127.57130932474
DeepCCS[M-2H]-163.03430932474
DeepCCS[M+Na]+137.32930932474
AllCCS[M+H]+125.232859911
AllCCS[M+H-H2O]+121.032859911
AllCCS[M+NH4]+129.132859911
AllCCS[M+Na]+130.232859911
AllCCS[M-H]-130.932859911
AllCCS[M+Na-2H]-135.632859911
AllCCS[M+HCOO]-140.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EthylxanthateCCOC(S)=S1603.6Standard polar33892256
EthylxanthateCCOC(S)=S1013.8Standard non polar33892256
EthylxanthateCCOC(S)=S1210.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ethylxanthate,1TMS,isomer #1CCOC(=S)S[Si](C)(C)C1203.6Semi standard non polar33892256
Ethylxanthate,1TMS,isomer #1CCOC(=S)S[Si](C)(C)C1101.9Standard non polar33892256
Ethylxanthate,1TMS,isomer #1CCOC(=S)S[Si](C)(C)C1528.0Standard polar33892256
Ethylxanthate,1TBDMS,isomer #1CCOC(=S)S[Si](C)(C)C(C)(C)C1417.9Semi standard non polar33892256
Ethylxanthate,1TBDMS,isomer #1CCOC(=S)S[Si](C)(C)C(C)(C)C1332.7Standard non polar33892256
Ethylxanthate,1TBDMS,isomer #1CCOC(=S)S[Si](C)(C)C(C)(C)C1673.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethylxanthate GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-5018ce80ed8c60bf66202021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethylxanthate 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 - Ethylxanthate 10V, Negative-QTOFsplash10-00di-5900000000-764f0fcfdf346dfa70a42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylxanthate 20V, Negative-QTOFsplash10-0075-9300000000-15758da4479cca53baf02019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylxanthate 40V, Negative-QTOFsplash10-000y-9000000000-ca32ee855dbc35f30c882019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylxanthate 10V, Negative-QTOFsplash10-001i-9300000000-c498533d3f336d10081e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylxanthate 20V, Negative-QTOFsplash10-000x-9000000000-7032e18cb6b2bf80e6502021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylxanthate 40V, Negative-QTOFsplash10-003r-9000000000-3e58ded16b972161e87e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylxanthate 10V, Positive-QTOFsplash10-00dj-9700000000-368222894615bd01af8a2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylxanthate 20V, Positive-QTOFsplash10-00dl-9500000000-730d4206a159050ff09f2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylxanthate 40V, Positive-QTOFsplash10-004j-9000000000-7f994f8a245c8e2662002019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylxanthate 10V, Positive-QTOFsplash10-00fr-9700000000-7df85e8f4261132846672021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylxanthate 20V, Positive-QTOFsplash10-004i-9000000000-05fa4e3edea82fd450a42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylxanthate 40V, Positive-QTOFsplash10-004i-9000000000-10b20317f16ce7dce20e2021-10-12Wishart 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 IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8823
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 ]