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Showing metabocard for beta-Mercaptoethanol (HMDB0245190)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:17:09 UTC
Update Date2021-09-26 22:53:31 UTC
HMDB IDHMDB0245190
Secondary Accession NumbersNone
Metabolite Identification
Common Namebeta-Mercaptoethanol
Descriptionbeta-Mercaptoethanol, also known as thioglycol, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Based on a literature review very few articles have been published on beta-Mercaptoethanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Beta-mercaptoethanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically beta-Mercaptoethanol 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 HMDB0245190 (beta-Mercaptoethanol)


  Mrv0541 02231216522D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
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3D MOL for HMDB0245190 (beta-Mercaptoethanol)

HMDB0245190
     RDKit          3D
beta-Mercaptoethanol
 10  9  0  0  0  0  0  0  0  0999 V2000
   -0.7581    1.2977    0.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398   -0.0372   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677   -0.7755    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -0.1092   -0.8296 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124    1.7850   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.2311   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -0.5043    0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -0.7068    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544   -1.8484   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533    1.1298   -0.4085 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
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
M  END
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3D SDF for HMDB0245190 (beta-Mercaptoethanol)


  Mrv0541 02231216522D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245190

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCS

> <INCHI_IDENTIFIER>
InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2

> <INCHI_KEY>
DGVVWUTYPXICAM-UHFFFAOYSA-N

> <FORMULA>
C2H6OS

> <MOLECULAR_WEIGHT>
78.133

> <EXACT_MASS>
78.013935504

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.193986780152136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-sulfanylethan-1-ol

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-0.11321714466666666

> <ALOGPS_LOGS>
-0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.2457525717659

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.969782182709897

> <JCHEM_PKA_STRONGEST_BASIC>
-2.546776533865539

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
20.7362

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-mercaptoethanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245190 (beta-Mercaptoethanol)

HMDB0245190
     RDKit          3D
beta-Mercaptoethanol
 10  9  0  0  0  0  0  0  0  0999 V2000
   -0.7581    1.2977    0.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398   -0.0372   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677   -0.7755    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -0.1092   -0.8296 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124    1.7850   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.2311   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -0.5043    0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -0.7068    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544   -1.8484   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533    1.1298   -0.4085 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
  2  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
M  END
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PDB for HMDB0245190 (beta-Mercaptoethanol)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+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 HMDB0245190 (beta-Mercaptoethanol)

COMPND    HMDB0245190
HETATM    1  O1  UNL     1      -0.758   1.298   0.273  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.840  -0.037  -0.020  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.468  -0.775   0.198  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.785  -0.109  -0.830  1.00  0.00           S  
HETATM    5  H1  UNL     1      -1.312   1.785  -0.414  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.170  -0.231  -1.052  1.00  0.00           H  
HETATM    7  H3  UNL     1      -1.571  -0.504   0.691  1.00  0.00           H  
HETATM    8  H4  UNL     1       0.791  -0.707   1.263  1.00  0.00           H  
HETATM    9  H5  UNL     1       0.354  -1.848  -0.059  1.00  0.00           H  
HETATM   10  H6  UNL     1       2.253   1.130  -0.408  1.00  0.00           H  
CONECT    1    2    5
CONECT    2    3    6    7
CONECT    3    4    8    9
CONECT    4   10
END
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SMILES for HMDB0245190 (beta-Mercaptoethanol)

OCCS
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INCHI for HMDB0245190 (beta-Mercaptoethanol)

InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-MercaptoethanolChEBI
ThioglycolChEBI
b-MercaptoethanolGenerator
Β-mercaptoethanolGenerator
MercaptoethanolHMDB
2 MercaptoethanolHMDB
2-MEHMDB
beta-MercaptoethanolChEBI
Chemical FormulaC2H6OS
Average Molecular Weight78.133
Monoisotopic Molecular Weight78.013935504
IUPAC Name2-sulfanylethan-1-ol
Traditional Nameβ-mercaptoethanol
CAS Registry NumberNot Available
SMILES
OCCS
InChI Identifier
InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2
InChI KeyDGVVWUTYPXICAM-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
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP0.11ALOGPS
logP-0.11ChemAxon
logS-0.43ALOGPS
pKa (Strongest Acidic)9.97ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.74 m³·mol⁻¹ChemAxon
Polarizability8.19 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]+119.02630932474
DeepCCS[M-H]-117.19930932474
DeepCCS[M-2H]-152.630932474
DeepCCS[M+Na]+126.26230932474
AllCCS[M+H]+123.132859911
AllCCS[M+H-H2O]+118.732859911
AllCCS[M+NH4]+127.232859911
AllCCS[M+Na]+128.432859911
AllCCS[M-H]-151.632859911
AllCCS[M+Na-2H]-158.432859911
AllCCS[M+HCOO]-165.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
beta-MercaptoethanolOCCS1499.6Standard polar33892256
beta-MercaptoethanolOCCS724.4Standard non polar33892256
beta-MercaptoethanolOCCS742.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
beta-Mercaptoethanol,2TMS,isomer #1C[Si](C)(C)OCCS[Si](C)(C)C1139.9Semi standard non polar33892256
beta-Mercaptoethanol,2TMS,isomer #1C[Si](C)(C)OCCS[Si](C)(C)C1135.3Standard non polar33892256
beta-Mercaptoethanol,2TMS,isomer #1C[Si](C)(C)OCCS[Si](C)(C)C1119.5Standard polar33892256
beta-Mercaptoethanol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCS[Si](C)(C)C(C)(C)C1578.0Semi standard non polar33892256
beta-Mercaptoethanol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCS[Si](C)(C)C(C)(C)C1540.7Standard non polar33892256
beta-Mercaptoethanol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCCS[Si](C)(C)C(C)(C)C1429.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - beta-Mercaptoethanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-c9a3cb3a295338965e8d2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Mercaptoethanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Mercaptoethanol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Mercaptoethanol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Mercaptoethanol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Mercaptoethanol GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Mercaptoethanol 10V, Positive-QTOFsplash10-004i-9000000000-588b324bfb239bb6c3822016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Mercaptoethanol 20V, Positive-QTOFsplash10-004i-9000000000-619e5da2cd5029d2d3832016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Mercaptoethanol 40V, Positive-QTOFsplash10-03di-9000000000-d8e37203da74dc593fc22016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Mercaptoethanol 10V, Negative-QTOFsplash10-004i-9000000000-af8373f91b059e04cc872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Mercaptoethanol 20V, Negative-QTOFsplash10-004i-9000000000-0e61cd228af73f1a67072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Mercaptoethanol 40V, Negative-QTOFsplash10-0006-9000000000-bed5a3f6f7a0250fb42d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Mercaptoethanol 10V, Positive-QTOFsplash10-03di-9000000000-ff9c437be9955d96c16e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Mercaptoethanol 20V, Positive-QTOFsplash10-03di-9000000000-c44b9227538a38e14e652021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Mercaptoethanol 40V, Positive-QTOFsplash10-03e9-9000000000-e85a75f5b5b61999dae92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Mercaptoethanol 10V, Negative-QTOFsplash10-004i-9000000000-b2e55854850c276083872021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Mercaptoethanol 20V, Negative-QTOFsplash10-003r-9000000000-7e9414becb903d684c5a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Mercaptoethanol 40V, Negative-QTOFsplash10-0a4i-9000000000-8d36185aa6357f6b5ab92021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 IDDB03345
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID1512
KEGG Compound IDC00928
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Mercaptoethanol
METLIN IDNot Available
PubChem Compound1567
PDB IDNot Available
ChEBI ID41218
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1177481
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 ]