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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

2014-10-08 15:56:28 UTC

Update Date

2023-02-21 17:30:32 UTC

HMDB ID

HMDB0061879

Secondary Accession Numbers

HMDB61879

Metabolite Identification

Common Name

(S)-Methylbutanethioic acid

Description

(S)-Methylbutanethioic acid belongs to the class of organic compounds known as carbothioic s-acids. These are organic acids with the general formula RCS-OH (R=H, organic group). Based on a literature review a significant number of articles have been published on (S)-Methylbutanethioic acid.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(S)-Methylbutanethioate	Generator
(2S)-2-Methylbutanethioic acid	HMDB
2-Methylbutanethioic acid	HMDB
Methylbutanethioic acid	HMDB
(S)-Methylbutanethioic acid	HMDB

Chemical Formula

C₅H₁₀OS

Average Molecular Weight

118.19

Monoisotopic Molecular Weight

118.045236116

IUPAC Name

(2S)-2-methylbutanethioic S-acid

Traditional Name

(2S)-2-methylbutanethioic S-acid

CAS Registry Number

929103-96-8

SMILES

CC[C@H](C)C(S)=O

InChI Identifier

InChI=1S/C5H10OS/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1

InChI Key

QJDRJTFSPVQEDV-BYPYZUCNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbothioic s-acids. These are organic acids with the general formula RCS-OH (R=H, organic group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carbothioic S-acids

Sub Class

Not Available

Direct Parent

Carbothioic S-acids

Alternative Parents

Substituents

Carbothioic s-acid
Carbodithioic acid
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Alkylthiol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0061879)

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
Water Solubility	184 g/L	ALOGPS
logP	2.51	ALOGPS
logP	1.98	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	0.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	32.86 m³·mol⁻¹	ChemAxon
Polarizability	12.99 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]+	128.852	30932474
DeepCCS	[M-H]-	126.636	30932474
DeepCCS	[M-2H]-	162.754	30932474
DeepCCS	[M+Na]+	137.443	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-Methylbutanethioic acid	CC[C@H](C)C(S)=O	1488.0	Standard polar	33892256
(S)-Methylbutanethioic acid	CC[C@H](C)C(S)=O	972.1	Standard non polar	33892256
(S)-Methylbutanethioic acid	CC[C@H](C)C(S)=O	943.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-Methylbutanethioic acid,1TMS,isomer #1	CC[C@H](C)C(=O)S[Si](C)(C)C	1096.4	Semi standard non polar	33892256
(S)-Methylbutanethioic acid,1TMS,isomer #1	CC[C@H](C)C(=O)S[Si](C)(C)C	1095.6	Standard non polar	33892256
(S)-Methylbutanethioic acid,1TMS,isomer #1	CC[C@H](C)C(=O)S[Si](C)(C)C	1220.3	Standard polar	33892256
(S)-Methylbutanethioic acid,1TBDMS,isomer #1	CC[C@H](C)C(=O)S[Si](C)(C)C(C)(C)C	1331.3	Semi standard non polar	33892256
(S)-Methylbutanethioic acid,1TBDMS,isomer #1	CC[C@H](C)C(=O)S[Si](C)(C)C(C)(C)C	1340.8	Standard non polar	33892256
(S)-Methylbutanethioic acid,1TBDMS,isomer #1	CC[C@H](C)C(=O)S[Si](C)(C)C(C)(C)C	1372.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Methylbutanethioic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Methylbutanethioic acid 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 - (S)-Methylbutanethioic acid 10V, Positive-QTOF	splash10-014r-8900000000-e328e7cf22cbe1c16237	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Methylbutanethioic acid 20V, Positive-QTOF	splash10-0a4i-9100000000-780666774724ab928674	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Methylbutanethioic acid 40V, Positive-QTOF	splash10-06r6-9000000000-6830d0bbd3b687491911	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Methylbutanethioic acid 10V, Negative-QTOF	splash10-014i-0900000000-4bd8fda8e68e209a86e6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Methylbutanethioic acid 20V, Negative-QTOF	splash10-0159-6900000000-f1b863ba0ff8a8bf37cd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Methylbutanethioic acid 40V, Negative-QTOF	splash10-0bu0-9100000000-54f4b67b7190c902331d	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

87203143

PDB ID

Not Available

ChEBI ID

193958

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (S)-Methylbutanethioic acid (HMDB0061879)

MOL for HMDB0061879 ((S)-Methylbutanethioic acid)

3D MOL for HMDB0061879 ((S)-Methylbutanethioic acid)

3D SDF for HMDB0061879 ((S)-Methylbutanethioic acid)

3D-SDF for HMDB0061879 ((S)-Methylbutanethioic acid)

PDB for HMDB0061879 ((S)-Methylbutanethioic acid)

3D PDB for HMDB0061879 ((S)-Methylbutanethioic acid)

SMILES for HMDB0061879 ((S)-Methylbutanethioic acid)

INCHI for HMDB0061879 ((S)-Methylbutanethioic acid)

Structure for HMDB0061879 ((S)-Methylbutanethioic acid)

3D Structure for HMDB0061879 ((S)-Methylbutanethioic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra