ContaminantDB: S-Acetyl dihydroasparagusic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 01:16:50 UTC

Update Date

2016-11-09 01:18:55 UTC

Accession Number

CHEM029608

Identification

Common Name

S-Acetyl dihydroasparagusic acid

Class

Small Molecule

Description

S-Acetyl dihydroasparagusic acid is found in asparagus. S-Acetyl dihydroasparagusic acid is a constituent of asparagusAsparagus officinalis

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

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 Mass

194.272 g/mol

Monoisotopic Mass

194.007 g/mol

CAS Registry Number

38146-83-7

IUPAC Name

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

Traditional Name

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

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted 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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9600000000-1ac2e3d6b813b4779928	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-009f-9310000000-331a30b85cb97af289c1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fr2-0900000000-dc88b1c73a1d052c22c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-016s-2900000000-810c630b92fea4340ceb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9600000000-ad8cca977dfd54b5aed2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ktf-2900000000-4ae88eb40fd21ff339a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fr6-3900000000-11489fcf3d7b98c96d58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-93064053c9a6325c6e1e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0k96-1900000000-cff9da53aae2043f7e27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uxr-3900000000-399bdc5f6781a480c5b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-745b74d6cb01a8606b81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udj-1900000000-ab2050299e034ab945d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0g4i-9700000000-df9ae75ccb0aa9625cb5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006w-9100000000-679fa1d77b6e5f63dafa	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum