Sulforaphane-N-acetyl-L-cysteine
Showing entry for Sulforaphane-N-acetyl-L-cysteine
Identification
- PhytoHub ID
- PHUB001901
- Name
- Sulforaphane-N-acetyl-L-cysteine
- Systematic Name
- 1-isothiocyanato-4-(methylsulfinyl)butane-N-acetyl-L-cysteine
- Synonyms
- 1-isothiocyanato-4-(methylsulfinyl)butane-N-acetylcysteine
- N-acetyl-S-[[[4-(methylsulfinyl)butyl]amino]thioxomethyl]-L-cysteine
- CAS Number
- Not Available
- Average Mass
- 340.47
- Monoisotopic Mass
- 340.058520654
- Chemical Formula
- C11H20N2O4S3
- IUPAC Name
- 2-acetamido-3-{[(4-methanesulfinylbutyl)carbamothioyl]sulfanyl}propanoic acid
- InChI Key
- IIHBKTCHILXGOT-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C11H20N2O4S3/c1-8(14)13-9(10(15)16)7-19-11(18)12-5-3-4-6-20(2)17/h9H,3-7H2,1-2H3,(H,12,18)(H,13,14)(H,15,16)
- SMILES
CC(=O)NC(CSC(=S)NCCCCS(C)=O)C(O)=O
- Structure
Structure for Sulforaphane-N-acetyl-L-cysteine
Calculated Properties
- Solubility (ALOGPS)
- 2.07e-01 g/l
- LogS (ALOGPS)
- -3.22
- LogP (ALOGPS)
- 0.12
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 10
- Polar Surface Area
- 95.5
- Refractivity
- 86.9381
- Polarizability
- 35.442808260830525
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -1.996746037279895
- pKa (strongest acidic)
- 3.966462346475057
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- N-containing compound metabolites
- Class
- Glucosinolate and isothiocyanate metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Sulforaphane | N-containing compounds | Isothiocyanates | Not Available | Show Food Phytochemical |
| Glucoraphanin | N-containing compounds | Glucosinolates | Not Available | Show Food Phytochemical |
| Glucoraphenin | N-containing compounds | Glucosinolates | Not Available | Show Food Phytochemical |
Spectra from Phytohub
Food Sources
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found