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Showing metabocard for 1,4-Dithiothreitol (HMDB0013593)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2010-05-13 16:18:02 UTC
Update Date2023-02-21 17:17:59 UTC
HMDB IDHMDB0013593
Secondary Accession Numbers
  • HMDB13593
Metabolite Identification
Common Name1,4-Dithiothreitol
DescriptionDithiothreitol (DTT) is the common name for a small-molecule redox reagent known as Cleland's reagent. DTT's formula is C4H10O2S2 and the molecular structure of its reduced form is shown at the right; its oxidized form is a disulfide-bonded 6-membered ring (shown below). Its name derives from the four-carbon sugar, threose. DTT has an epimeric ('sister') compound, dithioerythritol. A common use of DTT is as a reducing or "deprotecting" agent for thiolated DNA. The terminal sulfur atoms of thiolated DNA have a tendency to form dimers in solution, especially in the presence of oxygen. Dimerization greatly lowers the efficiency of subsequent coupling reactions such as DNA immobilization on gold in biosensors. Typically DTT is mixed with a DNA solution and allowed to react, and then is removed by filtration (for the solid catalyst) or by chromatography (for the liquid form). The DTT removal procedure is often called "desalting.". DTT is frequently used to reduce the disulfide bonds of proteins and, more generally, to prevent intramolecular and intermolecular disulfide bonds from forming between cysteine residues of proteins. However, even DTT cannot reduce buried (solvent-inaccessible) disulfide bonds, so reduction of disulfide bonds is sometimes carried out under denaturing conditions (e.g., at high temperatures, or in the presence of a strong denaturant such as 6 M guanidinium hydrochloride, 8 M urea, or 1% sodium dodecylsulfate). Conversely, the solvent exposure of different disulfide bonds can be assayed by their rate of reduction in the presence of DTT. DTT can also be used as an oxidizing agent. Its principal advantage is that effectively no mixed-disulfide species are populated, in contrast to other agents such as glutathione. In very rare cases, a DTT adduct may be formed, i.e., the two sulfur atoms of DTT may form disulfide bonds to different sulfur atoms; in such cases, DTT cannot cyclize since it has no remaining free thiols. Due to air oxidation, DTT is a relatively unstable compound whose useful life can be extended by refrigeration and handling in an inert atmosphere. Since protonated sulfurs have lowered nucleophilicities, DTT becomes less potent as the pH lowers. Tris(2-carboxyethyl)phosphine HCl (TCEP hydrochloride) is an alternative which is more stable and works even at low pH.
Structure
Data?1676999879
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013593 (1,4-Dithiothreitol)


  Mrv1652303102016522D          

  8  7  0  0  1  0            999 V2000
    5.2408   -8.5347    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9553   -8.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698   -8.5347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3843   -8.1222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0988   -8.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8133   -8.1222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698   -9.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3843   -7.2972    0.0000 O   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
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  1  0  0  0
M  END
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3D MOL for HMDB0013593 (1,4-Dithiothreitol)

HMDB0013593
     RDKit          3D
1,4-Dithiothreitol
 18 17  0  0  0  0  0  0  0  0999 V2000
    0.1098   -1.1011   -1.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278   -0.7620   -0.3486 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3499    0.4760   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    1.0208    1.1988 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -0.7195    0.5689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2715   -0.3791    1.8779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    0.1133    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    1.8440   -0.1089 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927   -1.9500   -1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157   -1.5763    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045    1.3001   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864    0.2003   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572    2.2271    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198   -1.7784    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274   -0.8877    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494    0.0560    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -0.3398   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411    2.2563   -1.3201 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  1
  3 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  1
  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 HMDB0013593 (1,4-Dithiothreitol)


  Mrv1652303102016522D          

  8  7  0  0  1  0            999 V2000
    5.2408   -8.5347    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9553   -8.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698   -8.5347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3843   -8.1222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0988   -8.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8133   -8.1222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698   -9.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3843   -7.2972    0.0000 O   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
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0013593

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H](CS)[C@@H](O)CS

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1

> <INCHI_KEY>
VHJLVAABSRFDPM-IMJSIDKUSA-N

> <FORMULA>
C4H10O2S2

> <MOLECULAR_WEIGHT>
154.251

> <EXACT_MASS>
154.012220944

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.681480052396674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-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>
L-dithiothreitol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013593 (1,4-Dithiothreitol)

HMDB0013593
     RDKit          3D
1,4-Dithiothreitol
 18 17  0  0  0  0  0  0  0  0999 V2000
    0.1098   -1.1011   -1.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278   -0.7620   -0.3486 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3499    0.4760   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    1.0208    1.1988 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -0.7195    0.5689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2715   -0.3791    1.8779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    0.1133    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    1.8440   -0.1089 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927   -1.9500   -1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157   -1.5763    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045    1.3001   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864    0.2003   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572    2.2271    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198   -1.7784    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274   -0.8877    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494    0.0560    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -0.3398   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411    2.2563   -1.3201 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  1
  3 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  1
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
M  END
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PDB for HMDB0013593 (1,4-Dithiothreitol)

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  S   UNK     0       9.783 -15.931   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      11.117 -15.161   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.450 -15.931   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.784 -15.161   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.118 -15.931   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      16.451 -15.161   0.000  0.00  0.00           S+0
HETATM    7  O   UNK     0      12.450 -17.471   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      13.784 -13.621   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    3                                                            
CONECT    8    4                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0013593 (1,4-Dithiothreitol)

COMPND    HMDB0013593
HETATM    1  O1  UNL     1       0.110  -1.101  -1.621  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.528  -0.762  -0.349  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.350   0.476  -0.434  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.959   1.021   1.199  1.00  0.00           S  
HETATM    5  C3  UNL     1      -0.628  -0.720   0.569  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.271  -0.379   1.878  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.783   0.113   0.136  1.00  0.00           C  
HETATM    8  S2  UNL     1      -1.413   1.844  -0.109  1.00  0.00           S  
HETATM    9  H1  UNL     1       0.493  -1.950  -1.935  1.00  0.00           H  
HETATM   10  H2  UNL     1       1.216  -1.576   0.027  1.00  0.00           H  
HETATM   11  H3  UNL     1       0.905   1.300  -1.009  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.286   0.200  -1.006  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.657   2.227   0.965  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.020  -1.778   0.652  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.527  -0.888   2.138  1.00  0.00           H  
HETATM   16  H8  UNL     1      -2.549   0.056   0.966  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.325  -0.340  -0.746  1.00  0.00           H  
HETATM   18  H10 UNL     1      -2.041   2.256  -1.320  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 HMDB0013593 (1,4-Dithiothreitol)

O[C@@H](CS)[C@@H](O)CS
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INCHI for HMDB0013593 (1,4-Dithiothreitol)

InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2R,3R)-1,4-Dimercaptobutane-2,3-diolChEBI
2,3-DIHYDROXY-1,4-dithiobutaneChEBI
DL-Threo-1,4-dimercapto-2,3-butanediolChEBI
L-DithiothreitolChEBI
L-DTTChEBI
L-Threo-1,4-dimercapto-2,3-butanediolChEBI
Threo-1,4-dimercapto-2,3-butanediolChEBI
DithiothreitolMeSH, HMDB
SputolysinMeSH, HMDB
Clelands reagentMeSH, HMDB
Cleland reagentMeSH, HMDB
Cleland's reagentMeSH, HMDB
Reagent, clelandMeSH, HMDB
Reagent, cleland'sMeSH, HMDB
Chemical FormulaC4H10O2S2
Average Molecular Weight154.251
Monoisotopic Molecular Weight154.012220944
IUPAC Name(2R,3R)-1,4-disulfanylbutane-2,3-diol
Traditional NameL-dithiothreitol
CAS Registry NumberNot Available
SMILES
O[C@@H](CS)[C@@H](O)CS
InChI Identifier
InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1
InChI KeyVHJLVAABSRFDPM-IMJSIDKUSA-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 locationSource
Process
Naturally occurring process
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point42.50 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point364.50 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility185600 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.070 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.14 g/LALOGPS
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
DarkChem[M+H]+130.41831661259
DarkChem[M-H]-125.31431661259
DeepCCS[M+H]+130.87430932474
DeepCCS[M-H]-128.65930932474
DeepCCS[M-2H]-164.09730932474
DeepCCS[M+Na]+138.01930932474
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 Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 1.15 minutes32390414
Predicted by Siyang on May 30, 202210.2036 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.16 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid104.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1990.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid357.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid67.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid209.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid70.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid306.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid455.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)558.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid677.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid59.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1069.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid234.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid218.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate577.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA328.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water148.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,4-DithiothreitolO[C@@H](CS)[C@@H](O)CS2478.5Standard polar33892256
1,4-DithiothreitolO[C@@H](CS)[C@@H](O)CS1366.2Standard non polar33892256
1,4-DithiothreitolO[C@@H](CS)[C@@H](O)CS1453.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,4-Dithiothreitol,1TMS,isomer #1C[Si](C)(C)O[C@@H](CS)[C@@H](O)CS1475.0Semi standard non polar33892256
1,4-Dithiothreitol,1TMS,isomer #2C[Si](C)(C)SC[C@H](O)[C@@H](O)CS1562.1Semi standard non polar33892256
1,4-Dithiothreitol,2TMS,isomer #1C[Si](C)(C)O[C@@H](CS)[C@H](CS)O[Si](C)(C)C1642.1Semi standard non polar33892256
1,4-Dithiothreitol,2TMS,isomer #2C[Si](C)(C)O[C@@H](CS[Si](C)(C)C)[C@@H](O)CS1649.6Semi standard non polar33892256
1,4-Dithiothreitol,2TMS,isomer #3C[Si](C)(C)O[C@@H](CS)[C@@H](O)CS[Si](C)(C)C1665.8Semi standard non polar33892256
1,4-Dithiothreitol,2TMS,isomer #4C[Si](C)(C)SC[C@H](O)[C@@H](O)CS[Si](C)(C)C1713.1Semi standard non polar33892256
1,4-Dithiothreitol,3TMS,isomer #1C[Si](C)(C)O[C@@H](CS)[C@H](CS[Si](C)(C)C)O[Si](C)(C)C1702.7Semi standard non polar33892256
1,4-Dithiothreitol,3TMS,isomer #1C[Si](C)(C)O[C@@H](CS)[C@H](CS[Si](C)(C)C)O[Si](C)(C)C1737.3Standard non polar33892256
1,4-Dithiothreitol,3TMS,isomer #1C[Si](C)(C)O[C@@H](CS)[C@H](CS[Si](C)(C)C)O[Si](C)(C)C1805.8Standard polar33892256
1,4-Dithiothreitol,3TMS,isomer #2C[Si](C)(C)O[C@@H](CS[Si](C)(C)C)[C@@H](O)CS[Si](C)(C)C1784.3Semi standard non polar33892256
1,4-Dithiothreitol,3TMS,isomer #2C[Si](C)(C)O[C@@H](CS[Si](C)(C)C)[C@@H](O)CS[Si](C)(C)C1791.2Standard non polar33892256
1,4-Dithiothreitol,3TMS,isomer #2C[Si](C)(C)O[C@@H](CS[Si](C)(C)C)[C@@H](O)CS[Si](C)(C)C1922.2Standard polar33892256
1,4-Dithiothreitol,4TMS,isomer #1C[Si](C)(C)O[C@@H](CS[Si](C)(C)C)[C@H](CS[Si](C)(C)C)O[Si](C)(C)C1795.7Semi standard non polar33892256
1,4-Dithiothreitol,4TMS,isomer #1C[Si](C)(C)O[C@@H](CS[Si](C)(C)C)[C@H](CS[Si](C)(C)C)O[Si](C)(C)C1858.3Standard non polar33892256
1,4-Dithiothreitol,4TMS,isomer #1C[Si](C)(C)O[C@@H](CS[Si](C)(C)C)[C@H](CS[Si](C)(C)C)O[Si](C)(C)C1729.0Standard polar33892256
1,4-Dithiothreitol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](CS)[C@@H](O)CS1743.4Semi standard non polar33892256
1,4-Dithiothreitol,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)SC[C@H](O)[C@@H](O)CS1811.7Semi standard non polar33892256
1,4-Dithiothreitol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](CS)[C@H](CS)O[Si](C)(C)C(C)(C)C2095.1Semi standard non polar33892256
1,4-Dithiothreitol,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H](CS[Si](C)(C)C(C)(C)C)[C@@H](O)CS2130.8Semi standard non polar33892256
1,4-Dithiothreitol,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H](CS)[C@@H](O)CS[Si](C)(C)C(C)(C)C2148.5Semi standard non polar33892256
1,4-Dithiothreitol,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)SC[C@H](O)[C@@H](O)CS[Si](C)(C)C(C)(C)C2157.2Semi standard non polar33892256
1,4-Dithiothreitol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](CS)[C@H](CS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2433.8Semi standard non polar33892256
1,4-Dithiothreitol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](CS)[C@H](CS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2419.3Standard non polar33892256
1,4-Dithiothreitol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](CS)[C@H](CS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2141.4Standard polar33892256
1,4-Dithiothreitol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H](CS[Si](C)(C)C(C)(C)C)[C@@H](O)CS[Si](C)(C)C(C)(C)C2483.7Semi standard non polar33892256
1,4-Dithiothreitol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H](CS[Si](C)(C)C(C)(C)C)[C@@H](O)CS[Si](C)(C)C(C)(C)C2501.3Standard non polar33892256
1,4-Dithiothreitol,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H](CS[Si](C)(C)C(C)(C)C)[C@@H](O)CS[Si](C)(C)C(C)(C)C2265.2Standard polar33892256
1,4-Dithiothreitol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](CS[Si](C)(C)C(C)(C)C)[C@H](CS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2752.2Semi standard non polar33892256
1,4-Dithiothreitol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](CS[Si](C)(C)C(C)(C)C)[C@H](CS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2652.5Standard non polar33892256
1,4-Dithiothreitol,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H](CS[Si](C)(C)C(C)(C)C)[C@H](CS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2257.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,4-Dithiothreitol GC-MS (4 TMS)splash10-00yr-4980000000-015b0bd9159f844857332014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,4-Dithiothreitol GC-MS (Non-derivatized)splash10-00yr-4980000000-015b0bd9159f844857332017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-Dithiothreitol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9100000000-3ef0f66522eb59a011a52017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-Dithiothreitol GC-MS (2 TMS) - 70eV, Positivesplash10-0100-9440000000-305930033ccddc530afe2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-Dithiothreitol 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 - 1,4-Dithiothreitol 10V, Positive-QTOFsplash10-0a4i-0900000000-2357c61b9304010e6df22017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiothreitol 20V, Positive-QTOFsplash10-0a4i-0900000000-d38dd45fa0d60f965b3d2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiothreitol 40V, Positive-QTOFsplash10-014i-3900000000-09794da11f5c44ce035f2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiothreitol 10V, Negative-QTOFsplash10-0udi-3900000000-373bc79ecd0741d231d92017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiothreitol 20V, Negative-QTOFsplash10-0zgi-6900000000-658ff776b350aa570be32017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiothreitol 40V, Negative-QTOFsplash10-05gr-9200000000-1a1762c6117c49a4dfcb2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiothreitol 10V, Positive-QTOFsplash10-0f79-1900000000-49e7f21ce9c082bd39262021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiothreitol 20V, Positive-QTOFsplash10-0fbi-9500000000-e8b7aed28d73a82bc0b82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiothreitol 40V, Positive-QTOFsplash10-0a4j-9000000000-3ca3306ac8e2b74bba702021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiothreitol 10V, Negative-QTOFsplash10-0udi-0900000000-77ff0ef3bcfd35568f802021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiothreitol 20V, Negative-QTOFsplash10-001i-9000000000-8bdea10a6a6a9b0bf2672021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dithiothreitol 40V, Negative-QTOFsplash10-053r-9000000000-6273ca380ee1abfa6fb42021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBladder cancer details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB04447
Phenol Explorer Compound IDNot Available
FooDB IDFDB029593
KNApSAcK IDNot Available
Chemspider ID388336
KEGG Compound IDC00265
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDithiothreitol
METLIN IDNot Available
PubChem Compound439196
PDB IDDTT
ChEBI ID42106
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 ReferencesNot Available

Enzymes

Enzyme Details
1. Vitamin K epoxide reductase complex subunit 1
General function:
Involved in vitamin-K-epoxide reductase (warfarin-sensi
Specific function:
Involved in vitamin K metabolism. Catalytic subunit of the vitamin K epoxide reductase (VKOR) complex which reduces inactive vitamin K 2,3-epoxide to active vitamin K.
Gene Name:
VKORC1
Uniprot ID:
Q9BQB6
Molecular weight:
18234.3
Reactions
Phylloquinol + Oxidized dithiothreitol → Vitamin K1 2,3-epoxide + 1,4-Dithiothreitoldetails
Vitamin K1 + Oxidized dithiothreitol + Water → Vitamin K1 2,3-epoxide + 1,4-Dithiothreitoldetails
Vitamin K + Oxidized dithiothreitol + Water → Vitamin K epoxide + 1,4-Dithiothreitoldetails
2,3-Epoxymenaquinone + 1,4-Dithiothreitol → Menatetrenone + Oxidized dithiothreitol + Waterdetails