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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 17:14:23 UTC

Update Date

2021-09-23 17:14:23 UTC

HMDB ID

HMDB0302366

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Methylthiopentan-3-one

Description

1-methylthiopentan-3-one is a member of the class of compounds known as ketones. Ketones are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 1-methylthiopentan-3-one is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 1-methylthiopentan-3-one can be found in kohlrabi, which makes 1-methylthiopentan-3-one a potential biomarker for the consumption of this food product.

Structure

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

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₆H₁₂OS

Average Molecular Weight

132.224

Monoisotopic Molecular Weight

132.060885696

IUPAC Name

1-(methylsulfanyl)pentan-3-one

Traditional Name

1-(methylsulfanyl)pentan-3-one

CAS Registry Number

Not Available

SMILES

CCC(=O)CCSC

InChI Identifier

InChI=1S/C6H12OS/c1-3-6(7)4-5-8-2/h3-5H2,1-2H3

InChI Key

LEZZIANNWFYCND-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Dialkylthioether
Sulfenyl compound
Thioether
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302366)

Food

Vegetable

Cabbage

Cauliflower (FooDB: FOOD00031)

Root vegetable

Kohlrabi (FooDB: FOOD00033)

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	1.83	ALOGPS
logP	1.86	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	19.32	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	37.9 m³·mol⁻¹	ChemAxon
Polarizability	15.26 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
AllCCS	[M+H]+	129.869	32859911
AllCCS	[M+H-H2O]+	125.782	32859911
AllCCS	[M+Na]+	134.776	32859911
AllCCS	[M+NH4]+	133.678	32859911
AllCCS	[M-H]-	137.749	32859911
AllCCS	[M+Na-2H]-	141.033	32859911
AllCCS	[M+HCOO]-	144.679	32859911
DeepCCS	[M+H]+	131.867	30932474
DeepCCS	[M-H]-	129.693	30932474
DeepCCS	[M-2H]-	165.323	30932474
DeepCCS	[M+Na]+	140.003	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Methylthiopentan-3-one,1TMS,isomer #1	CCC(=CCSC)O[Si](C)(C)C	1267.9	Semi standard non polar	33892256
1-Methylthiopentan-3-one,1TMS,isomer #1	CCC(=CCSC)O[Si](C)(C)C	1226.5	Standard non polar	33892256
1-Methylthiopentan-3-one,1TMS,isomer #1	CCC(=CCSC)O[Si](C)(C)C	1453.7	Standard polar	33892256
1-Methylthiopentan-3-one,1TMS,isomer #2	CC=C(CCSC)O[Si](C)(C)C	1258.1	Semi standard non polar	33892256
1-Methylthiopentan-3-one,1TMS,isomer #2	CC=C(CCSC)O[Si](C)(C)C	1274.1	Standard non polar	33892256
1-Methylthiopentan-3-one,1TMS,isomer #2	CC=C(CCSC)O[Si](C)(C)C	1474.0	Standard polar	33892256
1-Methylthiopentan-3-one,1TBDMS,isomer #1	CCC(=CCSC)O[Si](C)(C)C(C)(C)C	1491.9	Semi standard non polar	33892256
1-Methylthiopentan-3-one,1TBDMS,isomer #1	CCC(=CCSC)O[Si](C)(C)C(C)(C)C	1438.8	Standard non polar	33892256
1-Methylthiopentan-3-one,1TBDMS,isomer #1	CCC(=CCSC)O[Si](C)(C)C(C)(C)C	1619.1	Standard polar	33892256
1-Methylthiopentan-3-one,1TBDMS,isomer #2	CC=C(CCSC)O[Si](C)(C)C(C)(C)C	1486.3	Semi standard non polar	33892256
1-Methylthiopentan-3-one,1TBDMS,isomer #2	CC=C(CCSC)O[Si](C)(C)C(C)(C)C	1488.0	Standard non polar	33892256
1-Methylthiopentan-3-one,1TBDMS,isomer #2	CC=C(CCSC)O[Si](C)(C)C(C)(C)C	1628.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methylthiopentan-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-9100000000-c21b60667b40bdd270b0	2016-09-22	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-Methylthiopentan-3-one 10V, Positive-QTOF	splash10-001i-2900000000-1fb5ffbae990d8f47468	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylthiopentan-3-one 20V, Positive-QTOF	splash10-001r-9600000000-a1d9cd9005ebc297715e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylthiopentan-3-one 40V, Positive-QTOF	splash10-004i-9000000000-c393a3ec6bf17052d074	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylthiopentan-3-one 10V, Negative-QTOF	splash10-001j-9800000000-7fa132653cb131ca015b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylthiopentan-3-one 20V, Negative-QTOF	splash10-0002-9100000000-0b68437e9f03b35a1f88	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylthiopentan-3-one 40V, Negative-QTOF	splash10-0002-9000000000-761ed5c82443dcf8a7fa	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylthiopentan-3-one 10V, Positive-QTOF	splash10-00kr-9100000000-d69fafdb72164f7e4a72	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylthiopentan-3-one 20V, Positive-QTOF	splash10-0a4i-9000000000-64f638ee3181c8b75296	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylthiopentan-3-one 40V, Positive-QTOF	splash10-03dl-9000000000-7778ba168df87713f883	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylthiopentan-3-one 10V, Negative-QTOF	splash10-0002-9300000000-5933f0183eb3069dea33	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylthiopentan-3-one 20V, Negative-QTOF	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methylthiopentan-3-one 40V, Negative-QTOF	splash10-0002-9000000000-49d6e2cabb64f6f19b92	2021-10-21	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB004301

KNApSAcK ID

Not Available

Chemspider ID

455538

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for 1-Methylthiopentan-3-one (HMDB0302366)

MOL for HMDB0302366 (1-Methylthiopentan-3-one)

3D MOL for HMDB0302366 (1-Methylthiopentan-3-one)

3D SDF for HMDB0302366 (1-Methylthiopentan-3-one)

3D-SDF for HMDB0302366 (1-Methylthiopentan-3-one)

PDB for HMDB0302366 (1-Methylthiopentan-3-one)

3D PDB for HMDB0302366 (1-Methylthiopentan-3-one)

SMILES for HMDB0302366 (1-Methylthiopentan-3-one)

INCHI for HMDB0302366 (1-Methylthiopentan-3-one)

Structure for HMDB0302366 (1-Methylthiopentan-3-one)

3D Structure for HMDB0302366 (1-Methylthiopentan-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra