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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:43:54 UTC

Update Date

2023-02-21 17:24:52 UTC

HMDB ID

HMDB0035717

Secondary Accession Numbers

HMDB35717

Metabolite Identification

Common Name

S-Acetyl dihydroasparagusic acid

Description

S-Acetyl dihydroasparagusic acid belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain. Based on a literature review a small amount of articles have been published on S-Acetyl dihydroasparagusic 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-Acetyl dihydroasparagusate	Generator
3-(Acetylsulfanyl)-2-(sulfanylmethyl)propanoate	HMDB
3-(Acetylsulphanyl)-2-(sulphanylmethyl)propanoate	HMDB
3-(Acetylsulphanyl)-2-(sulphanylmethyl)propanoic acid	HMDB

Chemical Formula

C₆H₁₀O₃S₂

Average Molecular Weight

194.272

Monoisotopic Molecular Weight

194.007135566

IUPAC Name

3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid

Traditional Name

3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid

CAS Registry Number

38146-83-7

SMILES

CC(=O)SCC(CS)C(O)=O

InChI Identifier

InChI=1S/C6H10O3S2/c1-4(7)11-3-5(2-10)6(8)9/h5,10H,2-3H2,1H3,(H,8,9)

InChI Key

PXKKBEIPDBKGPW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Branched fatty acids

Alternative Parents

Substituents

Branched fatty acid
Thiocarboxylic acid ester
Carbothioic s-ester
Alkylthiol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Thiocarboxylic acid or derivatives
Sulfenyl compound
Carbonyl group
Organooxygen compound
Organosulfur compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0035717)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0035717)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035717)

Source

Endogenous

Endogenous (HMDB: HMDB0035717)

Plant

Plant (HMDB: HMDB0035717)

Animal

Animal (HMDB: HMDB0035717)

Exogenous

Food

Food (HMDB: HMDB0035717)

Vegetable

Shoot vegetable

Asparagus (FooDB: FOOD00021)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0035717)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035717)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035717)

Lipid metabolism pathway (HMDB: HMDB0035717)

Cellular process

Cell signaling (HMDB: HMDB0035717)

Biochemical process

Lipid transport (HMDB: HMDB0035717)

Role

Biological role

Energy source (HMDB: HMDB0035717)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035717)

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	3.04 g/L	ALOGPS
logP	0.56	ALOGPS
logP	0.8	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	46.92 m³·mol⁻¹	ChemAxon
Polarizability	18.96 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	143.203	31661259
DarkChem	[M-H]-	139.106	31661259
DeepCCS	[M+H]+	143.265	30932474
DeepCCS	[M-H]-	139.485	30932474
DeepCCS	[M-2H]-	176.436	30932474
DeepCCS	[M+Na]+	152.094	30932474
AllCCS	[M+H]+	139.1	32859911
AllCCS	[M+H-H2O]+	135.5	32859911
AllCCS	[M+NH4]+	142.4	32859911
AllCCS	[M+Na]+	143.3	32859911
AllCCS	[M-H]-	140.0	32859911
AllCCS	[M+Na-2H]-	142.1	32859911
AllCCS	[M+HCOO]-	144.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-Acetyl dihydroasparagusic acid	CC(=O)SCC(CS)C(O)=O	3145.1	Standard polar	33892256
S-Acetyl dihydroasparagusic acid	CC(=O)SCC(CS)C(O)=O	1472.1	Standard non polar	33892256
S-Acetyl dihydroasparagusic acid	CC(=O)SCC(CS)C(O)=O	1666.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
S-Acetyl dihydroasparagusic acid,1TMS,isomer #1	CC(=O)SCC(CS)C(=O)O[Si](C)(C)C	1626.7	Semi standard non polar	33892256
S-Acetyl dihydroasparagusic acid,1TMS,isomer #2	CC(=O)SCC(CS[Si](C)(C)C)C(=O)O	1753.6	Semi standard non polar	33892256
S-Acetyl dihydroasparagusic acid,2TMS,isomer #1	CC(=O)SCC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	1777.5	Semi standard non polar	33892256
S-Acetyl dihydroasparagusic acid,2TMS,isomer #1	CC(=O)SCC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	1784.9	Standard non polar	33892256
S-Acetyl dihydroasparagusic acid,1TBDMS,isomer #1	CC(=O)SCC(CS)C(=O)O[Si](C)(C)C(C)(C)C	1895.0	Semi standard non polar	33892256
S-Acetyl dihydroasparagusic acid,1TBDMS,isomer #2	CC(=O)SCC(CS[Si](C)(C)C(C)(C)C)C(=O)O	2006.9	Semi standard non polar	33892256
S-Acetyl dihydroasparagusic acid,2TBDMS,isomer #1	CC(=O)SCC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2280.7	Semi standard non polar	33892256
S-Acetyl dihydroasparagusic acid,2TBDMS,isomer #1	CC(=O)SCC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2279.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - S-Acetyl dihydroasparagusic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9600000000-1ac2e3d6b813b4779928	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-Acetyl dihydroasparagusic acid GC-MS (1 TMS) - 70eV, Positive	splash10-009f-9310000000-331a30b85cb97af289c1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-Acetyl dihydroasparagusic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-Acetyl dihydroasparagusic 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-Acetyl dihydroasparagusic acid 10V, Positive-QTOF	splash10-0fr2-0900000000-dc88b1c73a1d052c22c0	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Acetyl dihydroasparagusic acid 20V, Positive-QTOF	splash10-016s-2900000000-810c630b92fea4340ceb	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Acetyl dihydroasparagusic acid 40V, Positive-QTOF	splash10-00di-9600000000-ad8cca977dfd54b5aed2	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Acetyl dihydroasparagusic acid 10V, Negative-QTOF	splash10-0ktf-2900000000-4ae88eb40fd21ff339a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Acetyl dihydroasparagusic acid 20V, Negative-QTOF	splash10-0fr6-3900000000-11489fcf3d7b98c96d58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Acetyl dihydroasparagusic acid 40V, Negative-QTOF	splash10-0006-9200000000-93064053c9a6325c6e1e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Acetyl dihydroasparagusic acid 10V, Negative-QTOF	splash10-0k96-1900000000-cff9da53aae2043f7e27	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Acetyl dihydroasparagusic acid 20V, Negative-QTOF	splash10-0uxr-3900000000-399bdc5f6781a480c5b0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Acetyl dihydroasparagusic acid 40V, Negative-QTOF	splash10-00di-9000000000-745b74d6cb01a8606b81	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Acetyl dihydroasparagusic acid 10V, Positive-QTOF	splash10-0udj-1900000000-ab2050299e034ab945d5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Acetyl dihydroasparagusic acid 20V, Positive-QTOF	splash10-0g4i-9700000000-df9ae75ccb0aa9625cb5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-Acetyl dihydroasparagusic acid 40V, Positive-QTOF	splash10-006w-9100000000-679fa1d77b6e5f63dafa	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

Cytoplasm
Extracellular
Membrane

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

FDB014441

KNApSAcK ID

C00000306

Chemspider ID

35014002

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85798858

PDB ID

Not Available

ChEBI ID

173932

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for S-Acetyl dihydroasparagusic acid (HMDB0035717)

MOL for HMDB0035717 (S-Acetyl dihydroasparagusic acid)

3D MOL for HMDB0035717 (S-Acetyl dihydroasparagusic acid)

3D SDF for HMDB0035717 (S-Acetyl dihydroasparagusic acid)

3D-SDF for HMDB0035717 (S-Acetyl dihydroasparagusic acid)

PDB for HMDB0035717 (S-Acetyl dihydroasparagusic acid)

3D PDB for HMDB0035717 (S-Acetyl dihydroasparagusic acid)

SMILES for HMDB0035717 (S-Acetyl dihydroasparagusic acid)

INCHI for HMDB0035717 (S-Acetyl dihydroasparagusic acid)

Structure for HMDB0035717 (S-Acetyl dihydroasparagusic acid)

3D Structure for HMDB0035717 (S-Acetyl dihydroasparagusic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra