Sulforaphane
precursor
Showing entry for Sulforaphane
Identification
- PhytoHub ID
- PHUB000821
- Name
- Sulforaphane
- Systematic Name
- Not Available
- Synonyms
- 4-isothiocyanatobutyl methyl sulfoxide
- 4-Methylsulfinyl butyl isothiocyanate
- CAS Number
- 4478-93-7
- Average Mass
- 177.28
- Monoisotopic Mass
- 177.028206326
- Chemical Formula
- C6H11NOS2
- IUPAC Name
- 1-isothiocyanato-4-methanesulfinylbutane
- InChI Key
- SUVMJBTUFCVSAD-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
- SMILES
CS(=O)CCCCN=C=S
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.55e+00 g/l
- LogS (ALOGPS)
- -1.84
- LogP (ALOGPS)
- 1.24
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 5
- Polar Surface Area
- 29.43
- Refractivity
- 49.567699999999995
- Polarizability
- 19.108731790879084
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 0.8677939234443838
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- PubChem
- 5350
- ChEBI
- 47807
- Chemistry Dashboard
- DTXSID8036732
- MetaboLights
- MTBLC47807
- PeakForestCompound
- 000621
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Isothiocyanates
- Sub-class
- Not Available
Taxonomy as Metabolite
- Metabolite Family
- N-containing compound metabolites
- Metabolite Class
- Glucosinolate and isothiocyanate metabolites
- Metabolite Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
Food Phytochemical | Family | Class | Sub-class | |
---|---|---|---|---|
Glucoraphanin | N-containing compounds | Glucosinolates | Not Available | Show Food Phytochemical |
Glucoraphenin | N-containing compounds | Glucosinolates | Not Available | Show Food Phytochemical |
Broccoli and mustard glucosinolates | N-containing compounds | Glucosinolates | Not Available | Show Food Phytochemical |
Sulforaphane | N-containing compounds | Isothiocyanates | Not Available | Show Food Phytochemical |
Spectra from Online Resources
Record ID | Source | Description | View |
---|---|---|---|
PR100442 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
Food Sources
Name | Group | |||
---|---|---|---|---|
Broccoli sprouts | Vegetables, Cabbages | Show |
Food Sources of its Food Phytochemical(s)
Food Phytochemical | Food Source | Food Source Group | |||
---|---|---|---|---|---|
Glucoraphanin | Broccoli | Vegetables, Cabbages | Publications | Show | |
Glucoraphanin | Broccoli sprouts | Vegetables, Cabbages | Show | ||
Sulforaphane | 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 | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C6H11NOS2 | 177.028206326 | Detailed Intervention Studies | |||
Sulforaphane | Sulforaphane-N-acetyl-L-cysteine | human | urine (major) | host metabolism | Not Available | Not Available | Not Available | C11H20N2O4S3 | 340.058520654 | Detailed Intervention Studies | |||
Sulforaphane | Sulforaphane-cysteine | human | urine | host metabolism | Not Available | Not Available | Not Available | C9H18N2O3S3 | 298.04795597 | Detailed Intervention Studies | |||
Sulforaphane | Sulforaphane-cysteine-glycine | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C11H21N3O4S3 | 355.06941969 | Detailed Intervention Studies | |||
Sulforaphane | Sulforaphane-glutathione | human | urine | host metabolism | Not Available | Not Available | Not Available | C16H28N4O7S3 | 484.11201278 | Detailed Intervention Studies | |||
Glucoraphanin | Sulforaphane | human | urine | host metabolism | Not Available | Not Available | Not Available | C6H11NOS2 | 177.028206326 | Detailed Intervention Studies | |||
Broccoli and mustard glucosinolates | Sulforaphane | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C6H11NOS2 | 177.028206326 | Detailed Intervention Studies |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
---|