Sulforaphene
precursor
Showing entry for Sulforaphene
Identification
- PhytoHub ID
- PHUB001900
- Name
- Sulforaphene
- Systematic Name
- (1E)-4-isothiocyanato-1-methanesulfinylbut-1-ene
- Synonyms
- Raphanin
- CAS Number
- 592-95-0
- Average Mass
- 175.26
- Monoisotopic Mass
- 175.012556262
- Chemical Formula
- C6H9NOS2
- IUPAC Name
- (1E)-4-isothiocyanato-1-methanesulfinylbut-1-ene
- InChI Key
- QKGJFQMGPDVOQE-HWKANZROSA-N
- InChI Identifier
InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+
- SMILES
CS(=O)\C=C\CCN=C=S
- Structure
Structure for Sulforaphene
Calculated Properties
- Solubility (ALOGPS)
- 1.89e+00 g/l
- LogS (ALOGPS)
- -1.97
- LogP (ALOGPS)
- 1.62
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 4
- Polar Surface Area
- 29.43
- Refractivity
- 49.69859999999999
- Polarizability
- 18.123430819545092
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 0.6645165418591774
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
No external links
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 | |
|---|---|---|---|---|
| Glucoraphenin | N-containing compounds | Glucosinolates | Not Available | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-QTOF | Positive | high | View Spectrum | (61.0147,0.10910911);(71.9944,0.16016016);(78.0365,0.52952953);(85.0134,0.53253253);(87.0289,0.71971972);(96.0468,0.13813814);(101.0418,0.16216216);(103.0237,0.32132132);(112.0233,0.90690691);(117.0394,0.14614615);(176.0204,1.0) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | high | View Spectrum | (78.0356,0.53553554);(85.0124,0.55555556);(87.028,0.71971972);(103.0232,0.32732733);(112.0231,0.93693694);(176.0204,1.0) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | high | View Spectrum | (110.0065,0.42642643);(112.9933,0.4964965);(128.0171,0.22022022);(143.8969,0.21521522);(158.9809,1.0);(174.0047,0.71171171) | |
| LC-MS/MS | ESI- LC-Q-TOF/MS | Positive | low | View Spectrum | (61.0147,0.108);(71.9944,0.159);(78.0365,0.529);(85.0134,0.532);(87.0289,0.718);(96.0468,0.138);(101.0418,0.162);(103.0237,0.32);(112.0233,0.905);(117.0394,0.146);(176.0204,0.999) | |
| LC-MS/MS | ESI- LC-Q-TOF/MS | Negative | low | View Spectrum | (110.0065,0.425);(112.9933,0.495);(128.0171,0.219);(143.8969,0.214);(158.9809,0.999);(174.0047,0.711) |
Food Sources
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Glucoraphenin | Cabbage, red | Vegetables, Cabbages | Publications | Show | |
| Glucoraphenin | Daikon radish | Vegetables, Cabbages | Show | ||
| Glucoraphenin | Radish | Vegetables, Root vegetables | Publications | Show | |
| Glucoraphenin | Radish sprouts | Vegetables, Cabbages | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Glucoraphenin | Sulforaphene | human | urine | host metabolism | Not Available | Not Available | Not Available | C6H9NOS2 | 175.012556262 | Detailed Intervention Studies |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|