Glucobrassicin
precursor
Showing entry for Glucobrassicin
Identification
- PhytoHub ID
- PHUB000801
- Name
- Glucobrassicin
- Systematic Name
- 3-Indolylmethyl-glucosinolate
- Synonyms
- [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate
- 3-Indolylmethyl glucosinolate
- Indol-3-ylmethyl glucosinolate
- CAS Number
- Not Available
- Average Mass
- 448.46
- Monoisotopic Mass
- 448.06102258
- Chemical Formula
- C16H20N2O9S2
- IUPAC Name
- Not Available
- InChI Key
- DNDNWOWHUWNBCK-OTPKYRHWSA-M
- InChI Identifier
InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/p-1/b18-12+/t11?,13-,14+,15?,16+/m1/s1
- SMILES
OCC1O[C@@H](S\C(CC2=CNC3=C2C=CC=C3)=N\OS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1O
- Structure
Structure for Glucobrassicin
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 | |
| Brussel sprouts | Vegetables, Cabbages | Publications | Show | |
| Cabbage, red | Vegetables, Cabbages | Publications | Show | |
| Cabbage, White | Vegetables, Cabbages | Publications | Show | |
| Capers | Herbs and Spices | Publications | Show | |
| Cauliflower | Vegetables, Cabbages | Publications | Show | |
| Kale | Vegetables, Cabbages | Publications | Show | |
| Mustard | Condiments and seasonings | Publications | Show | |
| Radish | Vegetables, Root vegetables | Publications | Show | |
| Swede (Rutabaga) | Vegetables, Root vegetables | Publications | Show | |
| Turnip | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Glucobrassicin | 3,3′-Diindolylmethane | human | urine | Not Available | Not Available | Not Available | Not Available | C17H14N2 | 246.115698459 | Publications | |||
| Glucobrassicin | Indole-3-carbinol | human | urine | Not Available | Not Available | Not Available | Not Available | C9H9NO | 147.068413914 | Publications | |||
| Glucobrassicin | Indole-3-acetonitrile | human | urine | Not Available | Not Available | Not Available | Not Available | C10H8N2 | 156.068748266 | Publications | |||
| Broccoli and mustard glucosinolates | Glucobrassicin | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C16H20N2O9S2 | 448.06102258 | Detailed Intervention Studies |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|