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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2010-05-13 16:18:02 UTC

Update Date

2023-02-21 17:17:59 UTC

HMDB ID

HMDB0013593

Secondary Accession Numbers

HMDB13593

Metabolite Identification

Common Name

1,4-Dithiothreitol

Description

Dithiothreitol (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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2R,3R)-1,4-Dimercaptobutane-2,3-diol	ChEBI
2,3-DIHYDROXY-1,4-dithiobutane	ChEBI
DL-Threo-1,4-dimercapto-2,3-butanediol	ChEBI
L-Dithiothreitol	ChEBI
L-DTT	ChEBI
L-Threo-1,4-dimercapto-2,3-butanediol	ChEBI
Threo-1,4-dimercapto-2,3-butanediol	ChEBI
Dithiothreitol	MeSH, HMDB
Sputolysin	MeSH, HMDB
Clelands reagent	MeSH, HMDB
Cleland reagent	MeSH, HMDB
Cleland's reagent	MeSH, HMDB
Reagent, cleland	MeSH, HMDB
Reagent, cleland's	MeSH, HMDB

Chemical Formula

C₄H₁₀O₂S₂

Average Molecular Weight

154.251

Monoisotopic Molecular Weight

154.012220944

IUPAC Name

(2R,3R)-1,4-disulfanylbutane-2,3-diol

Traditional Name

L-dithiothreitol

CAS Registry Number

Not 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 Key

VHJLVAABSRFDPM-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

1,2-diols

Alternative Parents

Substituents

Secondary alcohol
1,2-diol
Alkylthiol
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1,4-dithiothreitol (CHEBI:42106 )

Ontology

Not Available

Urine (PMID: 28157703)

Source

Exogenous

Exogenous (HMDB: HMDB0013593)

Endogenous

Endogenous (HMDB: HMDB0013593)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Vitamin K Metabolism (HMDB: HMDB0013593)
Vitamin K Metabolism (PathBank: SMP0063591)

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0013593)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	42.50 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	364.50 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	185600 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.070 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.14 g/L	ALOGPS
logP	0.18	ALOGPS
logP	-0.28	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	9.62	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	38.84 m³·mol⁻¹	ChemAxon
Polarizability	15.68 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	130.418	31661259
DarkChem	[M-H]-	125.314	31661259
DeepCCS	[M+H]+	130.874	30932474
DeepCCS	[M-H]-	128.659	30932474
DeepCCS	[M-2H]-	164.097	30932474
DeepCCS	[M+Na]+	138.019	30932474
AllCCS	[M+H]+	135.4	32859911
AllCCS	[M+H-H2O]+	131.5	32859911
AllCCS	[M+NH4]+	139.1	32859911
AllCCS	[M+Na]+	140.1	32859911
AllCCS	[M-H]-	137.5	32859911
AllCCS	[M+Na-2H]-	140.9	32859911
AllCCS	[M+HCOO]-	144.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,4-Dithiothreitol	O[C@@H](CS)[C@@H](O)CS	2478.5	Standard polar	33892256
1,4-Dithiothreitol	O[C@@H](CS)[C@@H](O)CS	1366.2	Standard non polar	33892256
1,4-Dithiothreitol	O[C@@H](CS)[C@@H](O)CS	1453.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,4-Dithiothreitol,1TMS,isomer #1	C[Si](C)(C)O[C@@H](CS)[C@@H](O)CS	1475.0	Semi standard non polar	33892256
1,4-Dithiothreitol,1TMS,isomer #2	C[Si](C)(C)SC[C@H](O)[C@@H](O)CS	1562.1	Semi standard non polar	33892256
1,4-Dithiothreitol,2TMS,isomer #1	C[Si](C)(C)O[C@@H](CS)[C@H](CS)O[Si](C)(C)C	1642.1	Semi standard non polar	33892256
1,4-Dithiothreitol,2TMS,isomer #2	C[Si](C)(C)O[C@@H](CS[Si](C)(C)C)[C@@H](O)CS	1649.6	Semi standard non polar	33892256
1,4-Dithiothreitol,2TMS,isomer #3	C[Si](C)(C)O[C@@H](CS)[C@@H](O)CS[Si](C)(C)C	1665.8	Semi standard non polar	33892256
1,4-Dithiothreitol,2TMS,isomer #4	C[Si](C)(C)SC[C@H](O)[C@@H](O)CS[Si](C)(C)C	1713.1	Semi standard non polar	33892256
1,4-Dithiothreitol,3TMS,isomer #1	C[Si](C)(C)O[C@@H](CS)[C@H](CS[Si](C)(C)C)O[Si](C)(C)C	1702.7	Semi standard non polar	33892256
1,4-Dithiothreitol,3TMS,isomer #1	C[Si](C)(C)O[C@@H](CS)[C@H](CS[Si](C)(C)C)O[Si](C)(C)C	1737.3	Standard non polar	33892256
1,4-Dithiothreitol,3TMS,isomer #1	C[Si](C)(C)O[C@@H](CS)[C@H](CS[Si](C)(C)C)O[Si](C)(C)C	1805.8	Standard polar	33892256
1,4-Dithiothreitol,3TMS,isomer #2	C[Si](C)(C)O[C@@H](CS[Si](C)(C)C)[C@@H](O)CS[Si](C)(C)C	1784.3	Semi standard non polar	33892256
1,4-Dithiothreitol,3TMS,isomer #2	C[Si](C)(C)O[C@@H](CS[Si](C)(C)C)[C@@H](O)CS[Si](C)(C)C	1791.2	Standard non polar	33892256
1,4-Dithiothreitol,3TMS,isomer #2	C[Si](C)(C)O[C@@H](CS[Si](C)(C)C)[C@@H](O)CS[Si](C)(C)C	1922.2	Standard polar	33892256
1,4-Dithiothreitol,4TMS,isomer #1	C[Si](C)(C)O[C@@H](CS[Si](C)(C)C)[C@H](CS[Si](C)(C)C)O[Si](C)(C)C	1795.7	Semi standard non polar	33892256
1,4-Dithiothreitol,4TMS,isomer #1	C[Si](C)(C)O[C@@H](CS[Si](C)(C)C)[C@H](CS[Si](C)(C)C)O[Si](C)(C)C	1858.3	Standard non polar	33892256
1,4-Dithiothreitol,4TMS,isomer #1	C[Si](C)(C)O[C@@H](CS[Si](C)(C)C)[C@H](CS[Si](C)(C)C)O[Si](C)(C)C	1729.0	Standard polar	33892256
1,4-Dithiothreitol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H](CS)[C@@H](O)CS	1743.4	Semi standard non polar	33892256
1,4-Dithiothreitol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)SC[C@H](O)[C@@H](O)CS	1811.7	Semi standard non polar	33892256
1,4-Dithiothreitol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H](CS)[C@H](CS)O[Si](C)(C)C(C)(C)C	2095.1	Semi standard non polar	33892256
1,4-Dithiothreitol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H](CS[Si](C)(C)C(C)(C)C)[C@@H](O)CS	2130.8	Semi standard non polar	33892256
1,4-Dithiothreitol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H](CS)[C@@H](O)CS[Si](C)(C)C(C)(C)C	2148.5	Semi standard non polar	33892256
1,4-Dithiothreitol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)SC[C@H](O)[C@@H](O)CS[Si](C)(C)C(C)(C)C	2157.2	Semi standard non polar	33892256
1,4-Dithiothreitol,3TBDMS,isomer #1	CC(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)C	2433.8	Semi standard non polar	33892256
1,4-Dithiothreitol,3TBDMS,isomer #1	CC(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)C	2419.3	Standard non polar	33892256
1,4-Dithiothreitol,3TBDMS,isomer #1	CC(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)C	2141.4	Standard polar	33892256
1,4-Dithiothreitol,3TBDMS,isomer #2	CC(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)C	2483.7	Semi standard non polar	33892256
1,4-Dithiothreitol,3TBDMS,isomer #2	CC(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)C	2501.3	Standard non polar	33892256
1,4-Dithiothreitol,3TBDMS,isomer #2	CC(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)C	2265.2	Standard polar	33892256
1,4-Dithiothreitol,4TBDMS,isomer #1	CC(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)C	2752.2	Semi standard non polar	33892256
1,4-Dithiothreitol,4TBDMS,isomer #1	CC(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)C	2652.5	Standard non polar	33892256
1,4-Dithiothreitol,4TBDMS,isomer #1	CC(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)C	2257.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 1,4-Dithiothreitol GC-MS (4 TMS)	splash10-00yr-4980000000-015b0bd9159f84485733	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,4-Dithiothreitol GC-MS (Non-derivatized)	splash10-00yr-4980000000-015b0bd9159f84485733	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4-Dithiothreitol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9100000000-3ef0f66522eb59a011a5	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4-Dithiothreitol GC-MS (2 TMS) - 70eV, Positive	splash10-0100-9440000000-305930033ccddc530afe	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4-Dithiothreitol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dithiothreitol 10V, Positive-QTOF	splash10-0a4i-0900000000-2357c61b9304010e6df2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dithiothreitol 20V, Positive-QTOF	splash10-0a4i-0900000000-d38dd45fa0d60f965b3d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dithiothreitol 40V, Positive-QTOF	splash10-014i-3900000000-09794da11f5c44ce035f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dithiothreitol 10V, Negative-QTOF	splash10-0udi-3900000000-373bc79ecd0741d231d9	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dithiothreitol 20V, Negative-QTOF	splash10-0zgi-6900000000-658ff776b350aa570be3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dithiothreitol 40V, Negative-QTOF	splash10-05gr-9200000000-1a1762c6117c49a4dfcb	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dithiothreitol 10V, Positive-QTOF	splash10-0f79-1900000000-49e7f21ce9c082bd3926	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dithiothreitol 20V, Positive-QTOF	splash10-0fbi-9500000000-e8b7aed28d73a82bc0b8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dithiothreitol 40V, Positive-QTOF	splash10-0a4j-9000000000-3ca3306ac8e2b74bba70	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dithiothreitol 10V, Negative-QTOF	splash10-0udi-0900000000-77ff0ef3bcfd35568f80	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dithiothreitol 20V, Negative-QTOF	splash10-001i-9000000000-8bdea10a6a6a9b0bf267	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Dithiothreitol 40V, Negative-QTOF	splash10-053r-9000000000-6273ca380ee1abfa6fb4	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Vitamin K Metabolism		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Bladder cancer	28157703	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB04447

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029593

KNApSAcK ID

Not Available

Chemspider ID

388336

KEGG Compound ID

C00265

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dithiothreitol

METLIN ID

Not Available

PubChem Compound

439196

PDB ID

DTT

ChEBI ID

42106

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1684651

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not 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-Dithiothreitol	details
Vitamin K1 + Oxidized dithiothreitol + Water → Vitamin K1 2,3-epoxide + 1,4-Dithiothreitol	details
Vitamin K + Oxidized dithiothreitol + Water → Vitamin K epoxide + 1,4-Dithiothreitol	details
2,3-Epoxymenaquinone + 1,4-Dithiothreitol → Menatetrenone + Oxidized dithiothreitol + Water	details

Showing metabocard for 1,4-Dithiothreitol (HMDB0013593)

MOL for HMDB0013593 (1,4-Dithiothreitol)

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

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

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

PDB for HMDB0013593 (1,4-Dithiothreitol)

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

SMILES for HMDB0013593 (1,4-Dithiothreitol)

INCHI for HMDB0013593 (1,4-Dithiothreitol)

Structure for HMDB0013593 (1,4-Dithiothreitol)

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

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

Reactions