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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:51:15 UTC

Update Date

2021-09-26 23:03:31 UTC

HMDB ID

HMDB0251493

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dithioerythritol

Description

1,4-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

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(R,r)-1,4-dimercapto-2,3-butanediol	ChEBI
Cleland's reagent	ChEBI
Dithiothreitol	ChEBI
Dithiotreitol	ChEBI
DL-Threo-1,4-dimercapto-2,3-butanediol	ChEBI
DTL	ChEBI
DTT	ChEBI
rac-Dithiothreitol	ChEBI
Threo-1,4-dimercapto-2,3-butanediol	ChEBI
Reagent, cleland	MeSH
Reagent, cleland's	MeSH
Cleland reagent	MeSH
Clelands reagent	MeSH
Sputolysin	MeSH

Chemical Formula

C₄H₁₀O₂S₂

Average Molecular Weight

154.24

Monoisotopic Molecular Weight

154.01222191

IUPAC Name

1,4-disulfanylbutane-2,3-diol

Traditional Name

dithiotreitol

CAS Registry Number

Not 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 Key

VHJLVAABSRFDPM-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.

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

dithiol (CHEBI:18320 )
1,4-dimercaptobutane-2,3-diol (CHEBI:18320 )
a thiol (DITHIOTHREITOL )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0251493)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
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
DeepCCS	[M+H]+	138.935	30932474
DeepCCS	[M-H]-	136.852	30932474
DeepCCS	[M-2H]-	172.489	30932474
DeepCCS	[M+Na]+	146.85	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

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dithioerythritol,1TMS,isomer #1	C[Si](C)(C)OC(CS)C(O)CS	1513.0	Semi standard non polar	33892256
Dithioerythritol,1TMS,isomer #1	C[Si](C)(C)OC(CS)C(O)CS	1371.4	Standard non polar	33892256
Dithioerythritol,1TMS,isomer #1	C[Si](C)(C)OC(CS)C(O)CS	2081.7	Standard polar	33892256
Dithioerythritol,1TMS,isomer #2	C[Si](C)(C)SCC(O)C(O)CS	1593.5	Semi standard non polar	33892256
Dithioerythritol,1TMS,isomer #2	C[Si](C)(C)SCC(O)C(O)CS	1401.8	Standard non polar	33892256
Dithioerythritol,1TMS,isomer #2	C[Si](C)(C)SCC(O)C(O)CS	2260.5	Standard polar	33892256
Dithioerythritol,2TMS,isomer #1	C[Si](C)(C)OC(CS)C(CS)O[Si](C)(C)C	1598.8	Semi standard non polar	33892256
Dithioerythritol,2TMS,isomer #1	C[Si](C)(C)OC(CS)C(CS)O[Si](C)(C)C	1543.4	Standard non polar	33892256
Dithioerythritol,2TMS,isomer #1	C[Si](C)(C)OC(CS)C(CS)O[Si](C)(C)C	1765.0	Standard polar	33892256
Dithioerythritol,2TMS,isomer #2	C[Si](C)(C)OC(CS[Si](C)(C)C)C(O)CS	1713.3	Semi standard non polar	33892256
Dithioerythritol,2TMS,isomer #2	C[Si](C)(C)OC(CS[Si](C)(C)C)C(O)CS	1559.1	Standard non polar	33892256
Dithioerythritol,2TMS,isomer #2	C[Si](C)(C)OC(CS[Si](C)(C)C)C(O)CS	1969.2	Standard polar	33892256
Dithioerythritol,2TMS,isomer #3	C[Si](C)(C)OC(CS)C(O)CS[Si](C)(C)C	1672.4	Semi standard non polar	33892256
Dithioerythritol,2TMS,isomer #3	C[Si](C)(C)OC(CS)C(O)CS[Si](C)(C)C	1594.7	Standard non polar	33892256
Dithioerythritol,2TMS,isomer #3	C[Si](C)(C)OC(CS)C(O)CS[Si](C)(C)C	1870.7	Standard polar	33892256
Dithioerythritol,2TMS,isomer #4	C[Si](C)(C)SCC(O)C(O)CS[Si](C)(C)C	1766.9	Semi standard non polar	33892256
Dithioerythritol,2TMS,isomer #4	C[Si](C)(C)SCC(O)C(O)CS[Si](C)(C)C	1737.4	Standard non polar	33892256
Dithioerythritol,2TMS,isomer #4	C[Si](C)(C)SCC(O)C(O)CS[Si](C)(C)C	2150.5	Standard polar	33892256
Dithioerythritol,3TMS,isomer #1	C[Si](C)(C)OC(CS)C(CS[Si](C)(C)C)O[Si](C)(C)C	1720.4	Semi standard non polar	33892256
Dithioerythritol,3TMS,isomer #1	C[Si](C)(C)OC(CS)C(CS[Si](C)(C)C)O[Si](C)(C)C	1694.5	Standard non polar	33892256
Dithioerythritol,3TMS,isomer #1	C[Si](C)(C)OC(CS)C(CS[Si](C)(C)C)O[Si](C)(C)C	1801.0	Standard polar	33892256
Dithioerythritol,3TMS,isomer #2	C[Si](C)(C)OC(CS[Si](C)(C)C)C(O)CS[Si](C)(C)C	1826.8	Semi standard non polar	33892256
Dithioerythritol,3TMS,isomer #2	C[Si](C)(C)OC(CS[Si](C)(C)C)C(O)CS[Si](C)(C)C	1789.0	Standard non polar	33892256
Dithioerythritol,3TMS,isomer #2	C[Si](C)(C)OC(CS[Si](C)(C)C)C(O)CS[Si](C)(C)C	1905.0	Standard polar	33892256
Dithioerythritol,4TMS,isomer #1	C[Si](C)(C)OC(CS[Si](C)(C)C)C(CS[Si](C)(C)C)O[Si](C)(C)C	1829.5	Semi standard non polar	33892256
Dithioerythritol,4TMS,isomer #1	C[Si](C)(C)OC(CS[Si](C)(C)C)C(CS[Si](C)(C)C)O[Si](C)(C)C	1836.8	Standard non polar	33892256
Dithioerythritol,4TMS,isomer #1	C[Si](C)(C)OC(CS[Si](C)(C)C)C(CS[Si](C)(C)C)O[Si](C)(C)C	1718.1	Standard polar	33892256
Dithioerythritol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CS)C(O)CS	1739.3	Semi standard non polar	33892256
Dithioerythritol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CS)C(O)CS	1609.8	Standard non polar	33892256
Dithioerythritol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CS)C(O)CS	2232.2	Standard polar	33892256
Dithioerythritol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)SCC(O)C(O)CS	1838.9	Semi standard non polar	33892256
Dithioerythritol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)SCC(O)C(O)CS	1673.8	Standard non polar	33892256
Dithioerythritol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)SCC(O)C(O)CS	2377.9	Standard polar	33892256
Dithioerythritol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CS)C(CS)O[Si](C)(C)C(C)(C)C	2038.2	Semi standard non polar	33892256
Dithioerythritol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CS)C(CS)O[Si](C)(C)C(C)(C)C	1976.5	Standard non polar	33892256
Dithioerythritol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CS)C(CS)O[Si](C)(C)C(C)(C)C	2050.2	Standard polar	33892256
Dithioerythritol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CS[Si](C)(C)C(C)(C)C)C(O)CS	2157.2	Semi standard non polar	33892256
Dithioerythritol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CS[Si](C)(C)C(C)(C)C)C(O)CS	2032.7	Standard non polar	33892256
Dithioerythritol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CS[Si](C)(C)C(C)(C)C)C(O)CS	2193.4	Standard polar	33892256
Dithioerythritol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CS)C(O)CS[Si](C)(C)C(C)(C)C	2140.1	Semi standard non polar	33892256
Dithioerythritol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CS)C(O)CS[Si](C)(C)C(C)(C)C	2060.5	Standard non polar	33892256
Dithioerythritol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CS)C(O)CS[Si](C)(C)C(C)(C)C	2122.2	Standard polar	33892256
Dithioerythritol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)SCC(O)C(O)CS[Si](C)(C)C(C)(C)C	2234.8	Semi standard non polar	33892256
Dithioerythritol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)SCC(O)C(O)CS[Si](C)(C)C(C)(C)C	2204.4	Standard non polar	33892256
Dithioerythritol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)SCC(O)C(O)CS[Si](C)(C)C(C)(C)C	2281.4	Standard polar	33892256
Dithioerythritol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CS)C(CS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2402.9	Semi standard non polar	33892256
Dithioerythritol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CS)C(CS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2366.7	Standard non polar	33892256
Dithioerythritol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CS)C(CS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2148.1	Standard polar	33892256
Dithioerythritol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CS[Si](C)(C)C(C)(C)C)C(O)CS[Si](C)(C)C(C)(C)C	2505.5	Semi standard non polar	33892256
Dithioerythritol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CS[Si](C)(C)C(C)(C)C)C(O)CS[Si](C)(C)C(C)(C)C	2488.1	Standard non polar	33892256
Dithioerythritol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CS[Si](C)(C)C(C)(C)C)C(O)CS[Si](C)(C)C(C)(C)C	2250.6	Standard polar	33892256
Dithioerythritol,4TBDMS,isomer #1	CC(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)C	2730.6	Semi standard non polar	33892256
Dithioerythritol,4TBDMS,isomer #1	CC(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)C	2641.2	Standard non polar	33892256
Dithioerythritol,4TBDMS,isomer #1	CC(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)C	2237.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dithioerythritol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9000000000-24beba7b18a968bf105d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dithioerythritol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dithioerythritol 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 - Dithioerythritol 10V, Positive-QTOF	splash10-0a4i-0900000000-9d54b19f55a095e987a4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dithioerythritol 20V, Positive-QTOF	splash10-0a4i-0900000000-82d0d9bc4f5788dbf800	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dithioerythritol 40V, Positive-QTOF	splash10-014i-2900000000-01953bea3fbd36cf89b0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dithioerythritol 10V, Negative-QTOF	splash10-0udi-2900000000-0d7cda15807451cc78d7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dithioerythritol 20V, Negative-QTOF	splash10-0zgi-4900000000-0148c18a467f860a1ef4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dithioerythritol 40V, Negative-QTOF	splash10-05gr-9100000000-9029b29a0aaa5fe54ee5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dithioerythritol 10V, Positive-QTOF	splash10-0f79-1900000000-49e7f21ce9c082bd3926	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dithioerythritol 20V, Positive-QTOF	splash10-0fbi-9500000000-e8b7aed28d73a82bc0b8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dithioerythritol 40V, Positive-QTOF	splash10-0a4j-9000000000-3ca3306ac8e2b74bba70	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dithioerythritol 10V, Negative-QTOF	splash10-0udi-0900000000-77ff0ef3bcfd35568f80	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dithioerythritol 20V, Negative-QTOF	splash10-001i-9000000000-8bdea10a6a6a9b0bf267	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dithioerythritol 40V, Negative-QTOF	splash10-053r-9000000000-6273ca380ee1abfa6fb4	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17939

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dithiothreitol

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

18320

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

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 ]

Showing metabocard for Dithioerythritol (HMDB0251493)

MOL for HMDB0251493 (Dithioerythritol)

3D MOL for HMDB0251493 (Dithioerythritol)

3D SDF for HMDB0251493 (Dithioerythritol)

3D-SDF for HMDB0251493 (Dithioerythritol)

PDB for HMDB0251493 (Dithioerythritol)

3D PDB for HMDB0251493 (Dithioerythritol)

SMILES for HMDB0251493 (Dithioerythritol)

INCHI for HMDB0251493 (Dithioerythritol)

Structure for HMDB0251493 (Dithioerythritol)

3D Structure for HMDB0251493 (Dithioerythritol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra