MiMeDB: Showing metabocard for 4-Mercapto-4-methylpentan-2-one (MMDBc0033450)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:49:06 UTC

Update Date

2024-09-29 12:00:30 UTC

Metabolite ID

MMDBc0033450

Metabolite Identification

Common Name

4-Mercapto-4-methylpentan-2-one

Description

4-Mercapto-4-methyl-2-pentanone is found in alcoholic beverages. 4-Mercapto-4-methyl-2-pentanone is present in Sauvignon wine

Structure

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

Synonyms

Value	Source
4-Methyl-4-mercapto-2-pentanone	ChEBI
4-Methyl-4-mercaptopentan-2-one	ChEBI
4-Methyl-4-sulfanyl-2-pentanone	ChEBI
4-Methyl-4-thiolpentan-2-one	ChEBI
4-Sulfanyl-4-methylpentan-2-one	ChEBI
4-Sulphanyl-4-methylpentan-2-one	ChEBI
4-Methyl-4-sulphanyl-2-pentanone	Generator
4-mercapto-4-Methyl-pentan-2-one	HMDB
4-mercapto-4-Methylpentan-2-one	HMDB
4-Methyl-4-mercapto-pentan-2-one	HMDB
4-Mercapto-4-methyl-2-pentanone	ChEBI

Molecular Formula

C₆H₁₂OS

Average Mass

132.224

Monoisotopic Mass

132.060885696

IUPAC Name

4-methyl-4-sulfanylpentan-2-one

Traditional Name

4-methyl-4-sulfanylpentan-2-one

CAS Registry Number

19872-52-7

SMILES

CC(=O)CC(C)(C)S

InChI Identifier

InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3

InChI Key

QRNZMFDCKKEPSX-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
Alkylthiol
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkanethiol (CHEBI:77856 )
methyl ketone (CHEBI:77856 )
Oxygenated hydrocarbons (LMFA12000335 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.22 g/L	ALOGPS
logP	2.01	ALOGPS
logP	1.27	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	9.92	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	37.78 m³·mol⁻¹	ChemAxon
Polarizability	14.61 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9100000000-8e9ff8d3dd57a941e176	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-3900000000-f7c166c594ab2f5bd9e6	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-7900000000-415b660e2464f89dc70e	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9100000000-cf87bb56a906d8284051	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001j-7900000000-67facb7cefc788001bd4	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001j-9600000000-5a2f4ae474d4a47b0beb	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9100000000-7653612fbae5886b1570	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9100000000-5b554632046f18361f55	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-942ac689538269d6ca7b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0089-9000000000-e5eeba93e8d05760b98b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004m-9000000000-3a7dea1da5a4cd927037	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004l-9000000000-99d12173b922c0f09a40	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9000000000-53764c8f862c3e9527d9	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Food			FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0031519

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008119

KNApSAcK ID

Not Available

Chemspider ID

79650

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

4-Mercapto-4-methyl-2-pentanone

METLIN ID

Not Available

PubChem Compound

88290

PDB ID

Not Available

ChEBI ID

77856

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Masneuf-Pomarede I, Mansour C, Murat ML, Tominaga T, Dubourdieu D: Influence of fermentation temperature on volatile thiols concentrations in Sauvignon blanc wines. Int J Food Microbiol. 2006 May 1;108(3):385-90. doi: 10.1016/j.ijfoodmicro.2006.01.001. Epub 2006 Mar 9. [PubMed:16524635 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for 4-Mercapto-4-methylpentan-2-one (MMDBc0033450)

MOL for #<Metabolite:0x0000559d0558b6d0>

3D MOL for #<Metabolite:0x0000559d0558b6d0>

3D SDF for #<Metabolite:0x0000559d0558b6d0>

3D-SDF for #<Metabolite:0x0000559d0558b6d0>

PDB for #<Metabolite:0x0000559d0558b6d0>

3D PDB for #<Metabolite:0x0000559d0558b6d0>

SMILES for #<Metabolite:0x0000559d0558b6d0>

INCHI for #<Metabolite:0x0000559d0558b6d0>

Structure for #<Metabolite:0x0000559d0558b6d0>

3D Structure for #<Metabolite:0x0000559d0558b6d0>