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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:40:40 UTC

Update Date

2021-10-01 21:35:49 UTC

HMDB ID

HMDB0252004

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ethanethiol

Description

This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethanethiol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethanethiol 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
Ethyl-mercaptan	MetaCyc
Ethanethiol silver salt (+2)	MeSH
Ethanethiol sodium salt	MeSH
Ethyl mercaptan	MeSH

Chemical Formula

C₂H₆S

Average Molecular Weight

62.134

Monoisotopic Molecular Weight

62.019020882

IUPAC Name

ethanethiol

Traditional Name

ethanethiol

CAS Registry Number

Not Available

SMILES

CCS

InChI Identifier

InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3

InChI Key

DNJIEGIFACGWOD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thiols

Sub Class

Alkylthiols

Direct Parent

Alkylthiols

Alternative Parents

Hydrocarbon derivatives

Substituents

Alkylthiol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a thiol (CPD-10467 )

Ontology

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0252004)

Food

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Onion-family vegetable

Garden onion (FooDB: FOOD00006)

Cabbage

Cabbage (FooDB: FOOD00851)

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	1.14	ALOGPS
logP	1.09	ChemAxon
logS	-0.77	ALOGPS
pKa (Strongest Acidic)	10.23	ChemAxon
pKa (Strongest Basic)	-9.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	19.04 m³·mol⁻¹	ChemAxon
Polarizability	7.25 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	116.218	30932474
DeepCCS	[M-H]-	114.446	30932474
DeepCCS	[M-2H]-	149.714	30932474
DeepCCS	[M+Na]+	123.128	30932474
AllCCS	[M+H]+	121.4	32859911
AllCCS	[M+H-H2O]+	116.9	32859911
AllCCS	[M+NH4]+	125.6	32859911
AllCCS	[M+Na]+	126.8	32859911
AllCCS	[M-H]-	178.0	32859911
AllCCS	[M+Na-2H]-	186.3	32859911
AllCCS	[M+HCOO]-	195.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethanethiol	CCS	726.5	Standard polar	33892256
Ethanethiol	CCS	471.1	Standard non polar	33892256
Ethanethiol	CCS	503.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ethanethiol,1TMS,isomer #1	CCS[Si](C)(C)C	787.4	Semi standard non polar	33892256
Ethanethiol,1TMS,isomer #1	CCS[Si](C)(C)C	783.4	Standard non polar	33892256
Ethanethiol,1TMS,isomer #1	CCS[Si](C)(C)C	824.0	Standard polar	33892256
Ethanethiol,1TBDMS,isomer #1	CCS[Si](C)(C)C(C)(C)C	1006.8	Semi standard non polar	33892256
Ethanethiol,1TBDMS,isomer #1	CCS[Si](C)(C)C(C)(C)C	1014.8	Standard non polar	33892256
Ethanethiol,1TBDMS,isomer #1	CCS[Si](C)(C)C(C)(C)C	1013.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethanethiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01t9-9000000000-e554801b2c209c96576b	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethanethiol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-01t9-9000000000-144955804fceb52bf28d	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethanethiol 10V, Positive-QTOF	splash10-03di-9000000000-464950dd0fda35fb38f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethanethiol 20V, Positive-QTOF	splash10-03di-9000000000-8b371bbe623ac0de5094	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethanethiol 40V, Positive-QTOF	splash10-004i-9000000000-a30a42ceb451cee5e5d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethanethiol 10V, Negative-QTOF	splash10-03e9-9000000000-98911442201d3094f412	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethanethiol 20V, Negative-QTOF	splash10-03di-9000000000-db1ba97523e98f888f3b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethanethiol 40V, Negative-QTOF	splash10-01q9-9000000000-4e4c2cfefc54912e033a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethanethiol 10V, Negative-QTOF	splash10-03di-9000000000-6fc9e9a3cbf6090ab8d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethanethiol 20V, Negative-QTOF	splash10-03di-9000000000-6fc9e9a3cbf6090ab8d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethanethiol 40V, Negative-QTOF	splash10-03e9-9000000000-86d52f1a21c4ca2e4231	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethanethiol 10V, Positive-QTOF	splash10-03di-9000000000-f865abc3930f083f5ea2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethanethiol 20V, Positive-QTOF	splash10-03di-9000000000-a06109d2bea8940ff505	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethanethiol 40V, Positive-QTOF	splash10-03dj-9000000000-dd35cbb5a8a721d072cf	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	¹³C NMR Spectrum (1D, 1000 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	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	¹³C NMR Spectrum (1D, 300 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, 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	¹³C NMR Spectrum (1D, 600 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	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	¹H NMR Spectrum (1D, 800 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, 900 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

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

FDB009365

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ethanethiol

METLIN ID

Not Available

PubChem Compound

6343

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 ]

Enzymes

Enzyme Details

1. Cysteine-S-conjugate beta-lyase

General function:: Not Available
Specific function:: Catalyzes the cleavage of the cysteine-S bond in various cysteine-S-conjugates (PubMed:17191898, PubMed:18515361). Cleaves L-cystathionine, as well as S-substituted cysteine conjugates S-benzyl-L-cysteine and S-ethyl-L-cysteine (PubMed:17191898). Releases four human body odoriferous sulfanylalkanols: 3-methyl-3-sulfanylhexan-1-ol (3M3SH), 3-sulfanylhexan-1-ol, 2-methyl-3-sulfanylbutan-1-ol and 3-sulfanylpentan-1-ol; the release is obtained after the sequential hydrolysis of the Cys-Gly bond of the odorless Cys-Gly-S-conjugate precursors by the dipeptidase TpdA, then the cleavage of the resulting Cys-S-conjugates by MetC (PubMed:17191898, PubMed:18515361).
Gene Name:: METC
Uniprot ID:: Q64HC5
Molecular weight:: 41719.01

Showing metabocard for Ethanethiol (HMDB0252004)

MOL for HMDB0252004 (Ethanethiol)

3D MOL for HMDB0252004 (Ethanethiol)

3D SDF for HMDB0252004 (Ethanethiol)

3D-SDF for HMDB0252004 (Ethanethiol)

PDB for HMDB0252004 (Ethanethiol)

3D PDB for HMDB0252004 (Ethanethiol)

SMILES for HMDB0252004 (Ethanethiol)

INCHI for HMDB0252004 (Ethanethiol)

Structure for HMDB0252004 (Ethanethiol)

3D Structure for HMDB0252004 (Ethanethiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes