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S-Allylmercapturic acid

CAT: 0804-HY-114976-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-114976-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
S-Allylmercapturic acid is a biomarker of food intake (BFIs) for garlic consumption[1].
CAS Number
23127-41-5
UNSPSC
12352211
Hazard Statement
H302-H312-H332
Target
Drug Metabolite
Type
Natural Products
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/s-allylmercapturic-acid.html
Solubility
10 mM in DMSO
Smiles
C=CCSC[C@@H](C(O)=O)NC(C)=O
Molecular Formula
C8H13NO3S
Molecular Weight
203.26
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P363-P501
References & Citations
[1]Giulia Praticò, et al. Biomarkers of food intake for Allium vegetables. Genes Nutr. 2018 Dec 27;13:34.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

N-Acetyl-S-allylcysteine

N-acetyl-S-allylcysteine is a N-acyl-L-amino acid.

CAS Number23127-41-5
PubChem CID152467
IUPAC Name(2R)-2-acetamido-3-prop-2-enylsulfanylpropanoic acid
Molecular FormulaC8H13NO3S
Molecular Weight203.26
XLogP0.5
Topological Polar Surface Area91.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count13
Formal Charge0
Complexity206
SMILES
CC(=O)N[C@@H](CSCC=C)C(=O)O
InChI
InChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-/m0/s1
InChIKey
LKRAEHUDIUJBSF-ZETCQYMHSA-N
Chemical Structure
2D Structure
2D structure of N-Acetyl-S-allylcysteine
CAS: 23127-41-5
CID: 152467
Formula: C8H13NO3S
MW: 203.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight203.26
XLogP30.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass203.06161445
Monoisotopic Mass203.06161445
Topological Polar Surface Area91.7 Ų
Heavy Atom Count13
Formal Charge0
Complexity206
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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