Glucotropaeolin
precursor
Showing entry for Glucotropaeolin
Identification
- PhytoHub ID
- PHUB000816
- Name
- Glucotropaeolin
- Systematic Name
- Benzyl-glucosinolate
- Synonyms
- Benzylglucosinolate
- CAS Number
- Not Available
- Average Mass
- 409.42
- Monoisotopic Mass
- 409.050123544
- Chemical Formula
- C14H19NO9S2
- IUPAC Name
- {[(E)-(2-phenyl-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxy}sulfonic acid
- InChI Key
- QQGLQYQXUKHWPX-PUZZJGJESA-M
- InChI Identifier
InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/p-1/b15-10+/t9?,11-,12+,13?,14+/m1/s1
- SMILES
OCC1O[C@@H](S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1O
- Structure
Structure for Glucotropaeolin
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 7
- Polar Surface Area
- 166.10999999999999
- Refractivity
- 90.14700000000002
- Polarizability
- 37.701644828935116
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -0.4071668067309791
- pKa (strongest acidic)
- -3.513863736652296
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- 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 | |
|---|---|---|---|---|---|---|
| LC-MS/MS | ESI- LC-Q-TOF/MS | Positive | low | View Spectrum | (91.0551,0.165);(98.9797,0.407);(99.516,0.094);(105.0714,0.127);(159.003,0.227);(314.9533,0.186);(368.066,0.999);(448.0138,0.245) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Garden cress | Vegetables, Leaf vegetables | Publications | Show | |
| Horseradish | Herbs and Spices | Publications | Show | |
| Radish | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Glucotropaeolin | Benzyl isothiocyanate | human | urine | Not Available | Not Available | Not Available | Not Available | C8H7NS | 149.029920403 | Detailed Intervention Studies | |||
| Glucotropaeolin | S-(Benzylcarbamothioyl)-L-cysteinylglycine | human | plasma, urine | host metabolism | Not Available | Not Available | Not Available | C13H17N3O3S2 | 327.071133767 | Detailed Intervention Studies | Publications | ||
| Glucotropaeolin | Benzyl isothiocyanate-glutathione | human | plasma, urine | Not Available | Not Available | Not Available | Not Available | Detailed Intervention Studies | |||||
| Glucotropaeolin | Benzyl isothiocyanate-cysteine | human | plasma, urine | Not Available | Not Available | Not Available | Not Available | Detailed Intervention Studies | |||||
| Glucotropaeolin | Benzyl isothiocyanate-cysteine-glycine | human | plasma, urine | Not Available | Not Available | Not Available | Not Available | Detailed Intervention Studies | |||||
| Glucotropaeolin | Benzyl isothiocyanate-N-acetylcysteine | human | plasma, urine | Not Available | Not Available | Not Available | Not Available | Detailed Intervention Studies | |||||
| Glucotropaeolin | Benzylisothiocyanate-lysine | human | plasma | Not Available | Not Available | Not Available | Not Available | C14H20N2O4 | 280.142307132 | Detailed Intervention Studies |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|