Sulforaphane-cysteine
Showing entry for Sulforaphane-cysteine
Identification
- PhytoHub ID
- PHUB002864
- Name
- Sulforaphane-cysteine
- Systematic Name
- 2-amino-3-(4-methylsulfinylbutylcarbamothioylsulfanyl)propanoic acid
- Synonyms
- 1-isothiocyanato-4-(methylsulfinyl)butane-cysteine
- CAS Number
- 364083-21-6
- Average Mass
- 298.43
- Monoisotopic Mass
- 298.04795597
- Chemical Formula
- C9H18N2O3S3
- IUPAC Name
- 2-amino-3-{[(4-methanesulfinylbutyl)carbamothioyl]sulfanyl}propanoic acid
- InChI Key
- PUPMSTCTVNEOCX-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H18N2O3S3/c1-17(14)5-3-2-4-11-9(15)16-6-7(10)8(12)13/h7H,2-6,10H2,1H3,(H,11,15)(H,12,13)
- SMILES
[H]OC(=O)C(CSC(=S)N([H])CCCCS(C)=O)N([H])[H]
- Structure
Structure for Sulforaphane-cysteine
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 9
- Polar Surface Area
- 92.41999999999999
- Refractivity
- 77.49430000000001
- Polarizability
- 31.2575397714801
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 8.47097607424785
- pKa (strongest acidic)
- 2.390340710440309
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 45040447
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 |
| Broccoli glucosinolates | N-containing compounds | Glucosinolates | Not Available | Show Food Phytochemical |
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Glucoraphanin | Broccoli | Vegetables, Cabbages | Publications | Show | |
| Sulforaphane | Broccoli sprouts | Vegetables, Cabbages | Show | ||
| Glucoraphanin | Broccoli sprouts | Vegetables, Cabbages | Show | ||
| Glucoraphanin | Brussel sprouts | Vegetables, Cabbages | Publications | Show | |
| Glucoraphanin | Cabbage, red | Vegetables, Cabbages | Publications | Show | |
| Glucoraphenin | Cabbage, red | Vegetables, Cabbages | Publications | Show | |
| Glucoraphanin | Cauliflower | Vegetables, Cabbages | Publications | Show | |
| Glucoraphenin | Radish | Vegetables, Root vegetables | Publications | Show | |
| Glucoraphenin | Radish sprouts | Vegetables, Cabbages | Show | ||
| Glucoraphanin | Rocket salad | Vegetables, Leaf vegetables | Publications | Show | |
| Glucoraphanin | Swede (Rutabaga) | Vegetables, Root vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sulforaphane | Sulforaphane-cysteine | human | urine | host metabolism | Not Available | Not Available | Not Available | C9H18N2O3S3 | 298.04795597 | Detailed Intervention Studies | |||
| Glucoraphanin | Sulforaphane-cysteine | human | plasma, urine | Not Available | Not Available | Not Available | Not Available | C9H18N2O3S3 | 298.04795597 | Detailed Intervention Studies | |||
| Broccoli glucosinolates | Sulforaphane-cysteine | human | plasma, urine | Not Available | Not Available | Not Available | Not Available | C9H18N2O3S3 | 298.04795597 | Detailed Intervention Studies |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|