Glucoraphanin
precursor
Showing entry for Glucoraphanin
Identification
- PhytoHub ID
- PHUB000814
- Name
- Glucoraphanin
- Systematic Name
- 4-Methylsulfinylbutyl-glucosinolate
- Synonyms
- 1-isothiocyanato-4-(methylsulfinyl)butane
- 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-methylsulfinyl-N-sulfooxypentanimidothioate
- 4-(Methylsulfinyl)butylglucosinolate
- 4-Methylsulfinylbutyl glucosinolate
- CAS Number
- Not Available
- Average Mass
- 437.49
- Monoisotopic Mass
- 437.048409467
- Chemical Formula
- C12H23NO10S3
- IUPAC Name
- Not Available
- InChI Key
- GMMLNKINDDUDCF-HTTMVCNMSA-M
- InChI Identifier
InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/b13-8+/t7?,9-,10+,11?,12+,25?/m1/s1
- SMILES
CS(=O)CCCC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS(O)(=O)=O
- Structure
Structure for Glucoraphanin
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Glucosinolates
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Broccoli | Vegetables, Cabbages | Publications | Show | |
| Broccoli sprouts | Vegetables, Cabbages | Show | ||
| Brussel sprouts | Vegetables, Cabbages | Publications | Show | |
| Cabbage, red | Vegetables, Cabbages | Publications | Show | |
| Cauliflower | Vegetables, Cabbages | Publications | Show | |
| Rocket salad | Vegetables, Leaf vegetables | Publications | Show | |
| 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Glucoraphanin | Glucoraphanin | human | plasma, urine | Not Available | Not Available | Not Available | Not Available | C12H23NO10S3 | 437.048409467 | Detailed Intervention Studies | |||
| Glucoraphanin | Sulforaphane | human | urine | host metabolism | Not Available | Not Available | Not Available | C6H11NOS2 | 177.028206326 | Detailed Intervention Studies | |||
| Glucoraphanin | Sulforaphane-N-acetyl-L-cysteine | human | plasma, urine | host metabolism | Not Available | Not Available | Not Available | C11H20N2O4S3 | 340.058520654 | Detailed Intervention Studies | |||
| Glucoraphanin | 2-thiothiazolidine-4-carboxylic acid | human | plasma, urine | Not Available | Not Available | Not Available | Not Available | C4H5NO2S2 | 162.976170753 | Detailed Intervention Studies | |||
| Glucoraphanin | Sulforaphane-cysteine | human | plasma, urine | Not Available | Not Available | Not Available | Not Available | C9H18N2O3S3 | 298.04795597 | Detailed Intervention Studies | |||
| Glucoraphanin | Sulforaphane-cysteine-glycine | human | plasma, urine | Not Available | Not Available | Not Available | Not Available | C11H21N3O4S3 | 355.06941969 | Detailed Intervention Studies | |||
| Glucoraphanin | Sulforaphane-glutathione | human | plasma, urine | Not Available | Not Available | Not Available | Not Available | C16H28N4O7S3 | 484.11201278 | Detailed Intervention Studies | |||
| Glucoraphanin | Erucin-glutathione | human | plasma, urine | Not Available | Not Available | Not Available | Not Available | Detailed Intervention Studies | Publications | ||||
| Glucoraphanin | Erucin-cysteine | human | plasma, urine | Not Available | Not Available | Not Available | Not Available | Publications | |||||
| Glucoraphanin | Erucin-cysteine-glycine | human | plasma, urine | Not Available | Not Available | Not Available | Not Available | Publications | |||||
| Glucoraphanin | Erucin-N-acetyl-cysteine | human | plasma, urine | Not Available | Not Available | Not Available | Not Available | Publications | |||||
| Glucoraphanin | Erucin | human | plasma, urine | Not Available | Not Available | Not Available | Not Available | C6H11NS2 | 161.033291706 | Publications | |||
| Broccoli glucosinolates | Glucoraphanin | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C12H23NO10S3 | 437.048409467 | Detailed Intervention Studies | |||
| Broccoli and mustard glucosinolates | Glucoraphanin | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C12H23NO10S3 | 437.048409467 | Detailed Intervention Studies |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Glucoraphanin | Sulforaphane | Bmi | Effect, continuous | Publications | ||
| Glucoraphanin | Sulforaphane-N-acetyl-L-cysteine | Bmi | Effect, continuous | Publications | ||
| Glucoraphanin | Sulforaphane-cysteine | Bmi | Effect, continuous | Publications | ||
| Glucoraphanin | Sulforaphane-cysteine-glycine | Bmi | Effect, continuous | Publications | ||
| Glucoraphanin | Sulforaphane-glutathione | Bmi | Effect, continuous | Publications |