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Showing metabocard for Dithioerythritol (HMDB0251493)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:51:15 UTC
Update Date2021-09-26 23:03:31 UTC
HMDB IDHMDB0251493
Secondary Accession NumbersNone
Metabolite Identification
Common NameDithioerythritol
Description1,4-dithiothreitol, also known as cleland's reagent or DTL, belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. 1,4-dithiothreitol 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 1,4-dithiothreitol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dithioerythritol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dithioerythritol 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 HMDB0251493 (Dithioerythritol)


  Mrv1533004241520112D          

  8  7  0  0  0  0            999 V2000
    0.5230    1.1270    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    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
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
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3D MOL for HMDB0251493 (Dithioerythritol)

HMDB0251493
     RDKit          3D
Dithioerythritol
 18 17  0  0  0  0  0  0  0  0999 V2000
   -0.9518   -1.8285   -0.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -0.9794    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175    0.0559    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    1.0260   -1.3625 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -0.4049    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    0.3082   -1.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188    0.3721    1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009    0.9913    0.8430 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622   -1.3169   -1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8115   -1.5347    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445    0.7021    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895   -0.5047    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231    2.3509   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462   -1.2795   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374    0.0074   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.2837    2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978    1.2541    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795    1.0643   -0.5440 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
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
M  END
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3D SDF for HMDB0251493 (Dithioerythritol)


  Mrv1533004241520112D          

  8  7  0  0  0  0            999 V2000
    0.5230    1.1270    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    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
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251493

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CS)C(O)CS

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2

> <INCHI_KEY>
VHJLVAABSRFDPM-UHFFFAOYSA-N

> <FORMULA>
C4H10O2S2

> <MOLECULAR_WEIGHT>
154.24

> <EXACT_MASS>
154.01222191

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.681480037508194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-disulfanylbutane-2,3-diol

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.27842509266666665

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.219099376080758

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.616219832236466

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2867962949581777

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
38.8438

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dithiotreitol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0251493 (Dithioerythritol)

HMDB0251493
     RDKit          3D
Dithioerythritol
 18 17  0  0  0  0  0  0  0  0999 V2000
   -0.9518   -1.8285   -0.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -0.9794    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175    0.0559    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    1.0260   -1.3625 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -0.4049    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    0.3082   -1.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188    0.3721    1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009    0.9913    0.8430 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622   -1.3169   -1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8115   -1.5347    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445    0.7021    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895   -0.5047    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231    2.3509   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462   -1.2795   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374    0.0074   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.2837    2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978    1.2541    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795    1.0643   -0.5440 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
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
M  END
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PDB for HMDB0251493 (Dithioerythritol)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       0.976   2.104   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       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       6.311   2.104   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.310  -0.206   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0      -0.357   1.334   0.000  0.00  0.00           S+0
CONECT    1    2    8                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3                                                            
CONECT    7    2                                                            
CONECT    8    1                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0251493 (Dithioerythritol)

COMPND    HMDB0251506
HETATM    1  O1  UNL     1       0.925   0.447   1.443  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.758  -0.529   0.486  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.613  -0.347  -0.740  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.341   1.181  -1.625  1.00  0.00           S  
HETATM    5  C3  UNL     1      -0.686  -0.794   0.204  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.832  -1.779  -0.770  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.484   0.428  -0.144  1.00  0.00           C  
HETATM    8  S2  UNL     1      -1.484   1.661   1.161  1.00  0.00           S  
HETATM    9  H1  UNL     1       1.377   0.131   2.266  1.00  0.00           H  
HETATM   10  H2  UNL     1       1.141  -1.489   0.962  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.685  -0.515  -0.541  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.318  -1.188  -1.435  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.562   2.271  -0.748  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.118  -1.254   1.139  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.737  -2.172  -0.776  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.112   0.850  -1.099  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.569   0.171  -0.328  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.697   2.926   0.544  1.00  0.00           H  
CONECT    1    2    9
CONECT    2    3    5   10
CONECT    3    4   11   12
CONECT    4   13
CONECT    5    6    7   14
CONECT    6   15
CONECT    7    8   16   17
CONECT    8   18
END
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SMILES for HMDB0251493 (Dithioerythritol)

OC(CS)C(O)CS
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INCHI for HMDB0251493 (Dithioerythritol)

InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(R*,r*)-1,4-dimercapto-2,3-butanediolChEBI
Cleland's reagentChEBI
DithiothreitolChEBI
DithiotreitolChEBI
DL-Threo-1,4-dimercapto-2,3-butanediolChEBI
DTLChEBI
DTTChEBI
rac-DithiothreitolChEBI
Threo-1,4-dimercapto-2,3-butanediolChEBI
Reagent, clelandMeSH
Reagent, cleland'sMeSH
Cleland reagentMeSH
Clelands reagentMeSH
SputolysinMeSH
Chemical FormulaC4H10O2S2
Average Molecular Weight154.24
Monoisotopic Molecular Weight154.01222191
IUPAC Name1,4-disulfanylbutane-2,3-diol
Traditional Namedithiotreitol
CAS Registry NumberNot Available
SMILES
OC(CS)C(O)CS
InChI Identifier
InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2
InChI KeyVHJLVAABSRFDPM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct Parent1,2-diols
Alternative Parents
Substituents
  • Secondary alcohol
  • 1,2-diol
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • 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
logP0.18ALOGPS
logP-0.28ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)9.62ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.84 m³·mol⁻¹ChemAxon
Polarizability15.68 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+138.93530932474
DeepCCS[M-H]-136.85230932474
DeepCCS[M-2H]-172.48930932474
DeepCCS[M+Na]+146.8530932474
AllCCS[M+H]+135.432859911
AllCCS[M+H-H2O]+131.532859911
AllCCS[M+NH4]+139.132859911
AllCCS[M+Na]+140.132859911
AllCCS[M-H]-137.532859911
AllCCS[M+Na-2H]-140.932859911
AllCCS[M+HCOO]-144.632859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dithioerythritol,1TMS,isomer #1C[Si](C)(C)OC(CS)C(O)CS1513.0Semi standard non polar33892256
Dithioerythritol,1TMS,isomer #1C[Si](C)(C)OC(CS)C(O)CS1371.4Standard non polar33892256
Dithioerythritol,1TMS,isomer #1C[Si](C)(C)OC(CS)C(O)CS2081.7Standard polar33892256
Dithioerythritol,1TMS,isomer #2C[Si](C)(C)SCC(O)C(O)CS1593.5Semi standard non polar33892256
Dithioerythritol,1TMS,isomer #2C[Si](C)(C)SCC(O)C(O)CS1401.8Standard non polar33892256
Dithioerythritol,1TMS,isomer #2C[Si](C)(C)SCC(O)C(O)CS2260.5Standard polar33892256
Dithioerythritol,2TMS,isomer #1C[Si](C)(C)OC(CS)C(CS)O[Si](C)(C)C1598.8Semi standard non polar33892256
Dithioerythritol,2TMS,isomer #1C[Si](C)(C)OC(CS)C(CS)O[Si](C)(C)C1543.4Standard non polar33892256
Dithioerythritol,2TMS,isomer #1C[Si](C)(C)OC(CS)C(CS)O[Si](C)(C)C1765.0Standard polar33892256
Dithioerythritol,2TMS,isomer #2C[Si](C)(C)OC(CS[Si](C)(C)C)C(O)CS1713.3Semi standard non polar33892256
Dithioerythritol,2TMS,isomer #2C[Si](C)(C)OC(CS[Si](C)(C)C)C(O)CS1559.1Standard non polar33892256
Dithioerythritol,2TMS,isomer #2C[Si](C)(C)OC(CS[Si](C)(C)C)C(O)CS1969.2Standard polar33892256
Dithioerythritol,2TMS,isomer #3C[Si](C)(C)OC(CS)C(O)CS[Si](C)(C)C1672.4Semi standard non polar33892256
Dithioerythritol,2TMS,isomer #3C[Si](C)(C)OC(CS)C(O)CS[Si](C)(C)C1594.7Standard non polar33892256
Dithioerythritol,2TMS,isomer #3C[Si](C)(C)OC(CS)C(O)CS[Si](C)(C)C1870.7Standard polar33892256
Dithioerythritol,2TMS,isomer #4C[Si](C)(C)SCC(O)C(O)CS[Si](C)(C)C1766.9Semi standard non polar33892256
Dithioerythritol,2TMS,isomer #4C[Si](C)(C)SCC(O)C(O)CS[Si](C)(C)C1737.4Standard non polar33892256
Dithioerythritol,2TMS,isomer #4C[Si](C)(C)SCC(O)C(O)CS[Si](C)(C)C2150.5Standard polar33892256
Dithioerythritol,3TMS,isomer #1C[Si](C)(C)OC(CS)C(CS[Si](C)(C)C)O[Si](C)(C)C1720.4Semi standard non polar33892256
Dithioerythritol,3TMS,isomer #1C[Si](C)(C)OC(CS)C(CS[Si](C)(C)C)O[Si](C)(C)C1694.5Standard non polar33892256
Dithioerythritol,3TMS,isomer #1C[Si](C)(C)OC(CS)C(CS[Si](C)(C)C)O[Si](C)(C)C1801.0Standard polar33892256
Dithioerythritol,3TMS,isomer #2C[Si](C)(C)OC(CS[Si](C)(C)C)C(O)CS[Si](C)(C)C1826.8Semi standard non polar33892256
Dithioerythritol,3TMS,isomer #2C[Si](C)(C)OC(CS[Si](C)(C)C)C(O)CS[Si](C)(C)C1789.0Standard non polar33892256
Dithioerythritol,3TMS,isomer #2C[Si](C)(C)OC(CS[Si](C)(C)C)C(O)CS[Si](C)(C)C1905.0Standard polar33892256
Dithioerythritol,4TMS,isomer #1C[Si](C)(C)OC(CS[Si](C)(C)C)C(CS[Si](C)(C)C)O[Si](C)(C)C1829.5Semi standard non polar33892256
Dithioerythritol,4TMS,isomer #1C[Si](C)(C)OC(CS[Si](C)(C)C)C(CS[Si](C)(C)C)O[Si](C)(C)C1836.8Standard non polar33892256
Dithioerythritol,4TMS,isomer #1C[Si](C)(C)OC(CS[Si](C)(C)C)C(CS[Si](C)(C)C)O[Si](C)(C)C1718.1Standard polar33892256
Dithioerythritol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CS)C(O)CS1739.3Semi standard non polar33892256
Dithioerythritol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CS)C(O)CS1609.8Standard non polar33892256
Dithioerythritol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CS)C(O)CS2232.2Standard polar33892256
Dithioerythritol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)SCC(O)C(O)CS1838.9Semi standard non polar33892256
Dithioerythritol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)SCC(O)C(O)CS1673.8Standard non polar33892256
Dithioerythritol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)SCC(O)C(O)CS2377.9Standard polar33892256
Dithioerythritol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CS)C(CS)O[Si](C)(C)C(C)(C)C2038.2Semi standard non polar33892256
Dithioerythritol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CS)C(CS)O[Si](C)(C)C(C)(C)C1976.5Standard non polar33892256
Dithioerythritol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CS)C(CS)O[Si](C)(C)C(C)(C)C2050.2Standard polar33892256
Dithioerythritol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CS[Si](C)(C)C(C)(C)C)C(O)CS2157.2Semi standard non polar33892256
Dithioerythritol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CS[Si](C)(C)C(C)(C)C)C(O)CS2032.7Standard non polar33892256
Dithioerythritol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CS[Si](C)(C)C(C)(C)C)C(O)CS2193.4Standard polar33892256
Dithioerythritol,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(CS)C(O)CS[Si](C)(C)C(C)(C)C2140.1Semi standard non polar33892256
Dithioerythritol,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(CS)C(O)CS[Si](C)(C)C(C)(C)C2060.5Standard non polar33892256
Dithioerythritol,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(CS)C(O)CS[Si](C)(C)C(C)(C)C2122.2Standard polar33892256
Dithioerythritol,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)SCC(O)C(O)CS[Si](C)(C)C(C)(C)C2234.8Semi standard non polar33892256
Dithioerythritol,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)SCC(O)C(O)CS[Si](C)(C)C(C)(C)C2204.4Standard non polar33892256
Dithioerythritol,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)SCC(O)C(O)CS[Si](C)(C)C(C)(C)C2281.4Standard polar33892256
Dithioerythritol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CS)C(CS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2402.9Semi standard non polar33892256
Dithioerythritol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CS)C(CS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2366.7Standard non polar33892256
Dithioerythritol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CS)C(CS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2148.1Standard polar33892256
Dithioerythritol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CS[Si](C)(C)C(C)(C)C)C(O)CS[Si](C)(C)C(C)(C)C2505.5Semi standard non polar33892256
Dithioerythritol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CS[Si](C)(C)C(C)(C)C)C(O)CS[Si](C)(C)C(C)(C)C2488.1Standard non polar33892256
Dithioerythritol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CS[Si](C)(C)C(C)(C)C)C(O)CS[Si](C)(C)C(C)(C)C2250.6Standard polar33892256
Dithioerythritol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CS[Si](C)(C)C(C)(C)C)C(CS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2730.6Semi standard non polar33892256
Dithioerythritol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CS[Si](C)(C)C(C)(C)C)C(CS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2641.2Standard non polar33892256
Dithioerythritol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CS[Si](C)(C)C(C)(C)C)C(CS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2237.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dithioerythritol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-24beba7b18a968bf105d2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dithioerythritol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dithioerythritol 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 - Dithioerythritol 10V, Positive-QTOFsplash10-0a4i-0900000000-9d54b19f55a095e987a42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithioerythritol 20V, Positive-QTOFsplash10-0a4i-0900000000-82d0d9bc4f5788dbf8002019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithioerythritol 40V, Positive-QTOFsplash10-014i-2900000000-01953bea3fbd36cf89b02019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithioerythritol 10V, Negative-QTOFsplash10-0udi-2900000000-0d7cda15807451cc78d72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithioerythritol 20V, Negative-QTOFsplash10-0zgi-4900000000-0148c18a467f860a1ef42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithioerythritol 40V, Negative-QTOFsplash10-05gr-9100000000-9029b29a0aaa5fe54ee52019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithioerythritol 10V, Positive-QTOFsplash10-0f79-1900000000-49e7f21ce9c082bd39262021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithioerythritol 20V, Positive-QTOFsplash10-0fbi-9500000000-e8b7aed28d73a82bc0b82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithioerythritol 40V, Positive-QTOFsplash10-0a4j-9000000000-3ca3306ac8e2b74bba702021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithioerythritol 10V, Negative-QTOFsplash10-0udi-0900000000-77ff0ef3bcfd35568f802021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithioerythritol 20V, Negative-QTOFsplash10-001i-9000000000-8bdea10a6a6a9b0bf2672021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dithioerythritol 40V, Negative-QTOFsplash10-053r-9000000000-6273ca380ee1abfa6fb42021-10-12Wishart 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 NMR1H NMR Spectrum (1D, 1000 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, 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 NMR1H NMR Spectrum (1D, 300 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 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 NMR1H NMR Spectrum (1D, 600 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, 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 NMR13C NMR Spectrum (1D, 800 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, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H 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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID17939
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDithiothreitol
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID18320
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1684651
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 ]